N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide

C25H37N5O3 — CID 137129814

IUPACN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2cccc(OC)c2)c(O)c1
InChIInChI=1S/C25H37N5O3/c1-6-30(7-2)22-12-11-21(24(31)16-22)17-26-27-25(32)19-29(4)14-13-28(3)18-20-9-8-10-23(15-20)33-5/h8-12,15-17,31H,6-7,13-14,18-19H2,1-5H3,(H,27,32)/b26-17+
InChIKeyWRKRFLYFDKHPIK-YZSQISJMSA-N
MW455.60 g/mol
LogP2.76
Rot. Bonds13

About N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide

N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide (PubChem CID 137129814) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide
PubChem CID137129814
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2cccc(OC)c2)c(O)c1
InChIInChI=1S/C25H37N5O3/c1-6-30(7-2)22-12-11-21(24(31)16-22)17-26-27-25(32)19-29(4)14-13-28(3)18-20-9-8-10-23(15-20)33-5/h8-12,15-17,31H,6-7,13-14,18-19H2,1-5H3,(H,27,32)/b26-17+
InChIKeyWRKRFLYFDKHPIK-YZSQISJMSA-N
XLogP2.76
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
The IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide (CID 137129814) is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide.
What is the SMILES notation for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
The canonical SMILES for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2cccc(OC)c2)c(O)c1.
What is the InChIKey of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
The InChIKey is WRKRFLYFDKHPIK-YZSQISJMSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-6-30(7-2)22-12-11-21(24(31)16-22)17-26-27-25(32)19-29(4)14-13-28(3)18-20-9-8-10-23(15-20)33-5/h8-12,15-17,31H,6-7,13-14,18-19H2,1-5H3,(H,27,32)/b26-17+.
What are the key properties of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide?
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide has a molecular weight of 455.60 g/mol, XLogP of 2.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide is sourced from PubChem (CID 137129814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).