2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

C29H45N5O2 — CID 135896354

IUPAC2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCCN(C)Cc2ccc(C(C)(C)C)cc2)c(O)c1
InChIInChI=1S/C29H45N5O2/c1-8-34(9-2)26-16-13-24(27(35)19-26)20-30-31-28(36)22-33(7)18-10-17-32(6)21-23-11-14-25(15-12-23)29(3,4)5/h11-16,19-20,35H,8-10,17-18,21-22H2,1-7H3,(H,31,36)/b30-20+
InChIKeyKRQRRYHIGHSVKT-TWKHWXDSSA-N
MW495.71 g/mol
LogP4.44
Rot. Bonds13

About 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (PubChem CID 135896354) has the molecular formula C29H45N5O2 and a molecular weight of 495.71 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
PubChem CID135896354
Molecular FormulaC29H45N5O2
Molecular Weight495.71 g/mol
Exact Mass495.36
IUPAC Name2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCCN(C)Cc2ccc(C(C)(C)C)cc2)c(O)c1
InChIInChI=1S/C29H45N5O2/c1-8-34(9-2)26-16-13-24(27(35)19-26)20-30-31-28(36)22-33(7)18-10-17-32(6)21-23-11-14-25(15-12-23)29(3,4)5/h11-16,19-20,35H,8-10,17-18,21-22H2,1-7H3,(H,31,36)/b30-20+
InChIKeyKRQRRYHIGHSVKT-TWKHWXDSSA-N
XLogP4.44
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(2-(3-Allyl-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135433321
5-(Diethylamino)-2-({[4-(4-methylbenzyl)-1-piperazinyl]imino}methyl)phenol
CID 135501758
2-Hydroxy-4-diethylaminobenzaldehyde 4-tert-butyl-benzoyl hydrazone
CID 135470886
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-toluidino)propanohydrazide
CID 135401434
N-benzyl-4-{2-[4-(diethylamino)-2-hydroxybenzylidene]hydrazino}-4-oxobutanamide
CID 135401468
N'-(3-allyl-2-hydroxybenzylidene)-2-anilinoacetohydrazide
CID 135490294
5-(Diethylamino)-2-({[4-(2,4-dimethylbenzyl)-1-piperazinyl]imino}methyl)phenol
CID 135498017
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 135520042
5-(diethylamino)-2-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]phenol
CID 135521597
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]acetamide
CID 145978256
US10196346, Example 10
CID 137129817
N'-(2-Hydroxybenzylidene)-2-(3-toluidino)acetohydrazide
CID 135479388

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (CID 135896354) is 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCCN(C)Cc2ccc(C(C)(C)C)cc2)c(O)c1.
What is the InChIKey of 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The InChIKey is KRQRRYHIGHSVKT-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H45N5O2/c1-8-34(9-2)26-16-13-24(27(35)19-26)20-30-31-28(36)22-33(7)18-10-17-32(6)21-23-11-14-25(15-12-23)29(3,4)5/h11-16,19-20,35H,8-10,17-18,21-22H2,1-7H3,(H,31,36)/b30-20+.
What are the key properties of 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide has a molecular weight of 495.71 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-tert-butylphenyl)methyl-methylamino]propyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 135896354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).