3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide

C50H64N10O8 — CID 136851318

IUPAC3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide
SMILESO=C(CCN(CCC(=O)NCC/N=C/c1ccccc1O)CCN(CCC(=O)NCC/N=C/c1ccccc1O)CCC(=O)NCC/N=C/c1ccccc1O)NCC/N=C/c1ccccc1O
InChIInChI=1S/C50H64N10O8/c61-43-13-5-1-9-39(43)35-51-21-25-55-47(65)17-29-59(30-18-48(66)56-26-22-52-36-40-10-2-6-14-44(40)62)33-34-60(31-19-49(67)57-27-23-53-37-41-11-3-7-15-45(41)63)32-20-50(68)58-28-24-54-38-42-12-4-8-16-46(42)64/h1-16,35-38,61-64H,17-34H2,(H,55,65)(H,56,66)(H,57,67)(H,58,68)/b51-35+,52-36+,53-37+,54-38+
InChIKeyPMZNPPMFVWALRZ-UBAGHEJKSA-N
MW933.12 g/mol
LogP2.91
Rot. Bonds31

About 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide

3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide (PubChem CID 136851318) has the molecular formula C50H64N10O8 and a molecular weight of 933.12 g/mol. Its IUPAC name is 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide.

Molecular Properties

Compound Name3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide
PubChem CID136851318
Molecular FormulaC50H64N10O8
Molecular Weight933.12 g/mol
Exact Mass932.49
IUPAC Name3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide
SMILESO=C(CCN(CCC(=O)NCC/N=C/c1ccccc1O)CCN(CCC(=O)NCC/N=C/c1ccccc1O)CCC(=O)NCC/N=C/c1ccccc1O)NCC/N=C/c1ccccc1O
InChIInChI=1S/C50H64N10O8/c61-43-13-5-1-9-39(43)35-51-21-25-55-47(65)17-29-59(30-18-48(66)56-26-22-52-36-40-10-2-6-14-44(40)62)33-34-60(31-19-49(67)57-27-23-53-37-41-11-3-7-15-45(41)63)32-20-50(68)58-28-24-54-38-42-12-4-8-16-46(42)64/h1-16,35-38,61-64H,17-34H2,(H,55,65)(H,56,66)(H,57,67)(H,58,68)/b51-35+,52-36+,53-37+,54-38+
InChIKeyPMZNPPMFVWALRZ-UBAGHEJKSA-N
XLogP2.91
TPSA253.24 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.12
LogP ≤ 52.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide with MolForge

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Related Compounds

2-N,6-N-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]pyridine-2,6-dicarboxamide
CID 135405887
2-[2-[bis(2-aminoethyl)amino]ethyliminomethyl]phenol
CID 135459839
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;oxovanadium(2+)
CID 158910145
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;yttrium
CID 136641033
gold;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 136506148
sodium;cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135544422
2-[[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]amino]methyl]phenol
CID 136504665
2-[3-[2-[3-[(2-hydroxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]phenol
CID 5260284
2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 139082337
bis(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);iron;methanol
CID 135440481
2-[2-[2-[(2-nitrosophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenol
CID 137241052

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide?
The IUPAC name of 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide (CID 136851318) is 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide.
What is the SMILES notation for 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide?
The canonical SMILES for 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide is O=C(CCN(CCC(=O)NCC/N=C/c1ccccc1O)CCN(CCC(=O)NCC/N=C/c1ccccc1O)CCC(=O)NCC/N=C/c1ccccc1O)NCC/N=C/c1ccccc1O.
What is the InChIKey of 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide?
The InChIKey is PMZNPPMFVWALRZ-UBAGHEJKSA-N. The full InChI is InChI=1S/C50H64N10O8/c61-43-13-5-1-9-39(43)35-51-21-25-55-47(65)17-29-59(30-18-48(66)56-26-22-52-36-40-10-2-6-14-44(40)62)33-34-60(31-19-49(67)57-27-23-53-37-41-11-3-7-15-45(41)63)32-20-50(68)58-28-24-54-38-42-12-4-8-16-46(42)64/h1-16,35-38,61-64H,17-34H2,(H,55,65)(H,56,66)(H,57,67)(H,58,68)/b51-35+,52-36+,53-37+,54-38+.
What are the key properties of 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide?
3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide has a molecular weight of 933.12 g/mol, XLogP of 2.91, 31 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[(2-hydroxyphenyl)methylideneamino]ethylamino]-3-oxopropyl]amino]-N-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]propanamide is sourced from PubChem (CID 136851318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).