6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide

C46H62N4O4 — CID 11445564

IUPAC6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide
SMILESCCN(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C46H62N4O4/c1-5-49(35-39-17-11-13-19-43(39)53-3)33-15-7-9-21-45(51)47-41-29-25-37(26-30-41)23-24-38-27-31-42(32-28-38)48-46(52)22-10-8-16-34-50(6-2)36-40-18-12-14-20-44(40)54-4/h11-14,17-20,25-32H,5-10,15-16,21-24,33-36H2,1-4H3,(H,47,51)(H,48,52)
InChIKeyJTSFQHSYCFLAHM-UHFFFAOYSA-N
MW735.03 g/mol
LogP9.53
Rot. Bonds25

About 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide

6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide (PubChem CID 11445564) has the molecular formula C46H62N4O4 and a molecular weight of 735.03 g/mol. Its IUPAC name is 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide.

Molecular Properties

Compound Name6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide
PubChem CID11445564
Molecular FormulaC46H62N4O4
Molecular Weight735.03 g/mol
Exact Mass734.48
IUPAC Name6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide
SMILESCCN(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIInChI=1S/C46H62N4O4/c1-5-49(35-39-17-11-13-19-43(39)53-3)33-15-7-9-21-45(51)47-41-29-25-37(26-30-41)23-24-38-27-31-42(32-28-38)48-46(52)22-10-8-16-34-50(6-2)36-40-18-12-14-20-44(40)54-4/h11-14,17-20,25-32H,5-10,15-16,21-24,33-36H2,1-4H3,(H,47,51)(H,48,52)
InChIKeyJTSFQHSYCFLAHM-UHFFFAOYSA-N
XLogP9.53
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.03
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide?
The IUPAC name of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide (CID 11445564) is 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide.
What is the SMILES notation for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide?
The canonical SMILES for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide is CCN(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC.
What is the InChIKey of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide?
The InChIKey is JTSFQHSYCFLAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N4O4/c1-5-49(35-39-17-11-13-19-43(39)53-3)33-15-7-9-21-45(51)47-41-29-25-37(26-30-41)23-24-38-27-31-42(32-28-38)48-46(52)22-10-8-16-34-50(6-2)36-40-18-12-14-20-44(40)54-4/h11-14,17-20,25-32H,5-10,15-16,21-24,33-36H2,1-4H3,(H,47,51)(H,48,52).
What are the key properties of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide?
6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide has a molecular weight of 735.03 g/mol, XLogP of 9.53, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexanoylamino]phenyl]ethyl]phenyl]hexanamide is sourced from PubChem (CID 11445564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).