4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide

C24H33N3O — CID 23818837

IUPAC4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCN(Cc3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C24H33N3O/c1-19-7-5-8-22(17-19)25-23(28)27-14-6-13-26(15-16-27)18-20-9-11-21(12-10-20)24(2,3)4/h5,7-12,17H,6,13-16,18H2,1-4H3,(H,25,28)
InChIKeyXNODEWIMAQTCEG-UHFFFAOYSA-N
MW379.55 g/mol
LogP5.03
Rot. Bonds3

About 4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide

4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 23818837) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID23818837
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCN(Cc3ccc(C(C)(C)C)cc3)CC2)c1
InChIInChI=1S/C24H33N3O/c1-19-7-5-8-22(17-19)25-23(28)27-14-6-13-26(15-16-27)18-20-9-11-21(12-10-20)24(2,3)4/h5,7-12,17H,6,13-16,18H2,1-4H3,(H,25,28)
InChIKeyXNODEWIMAQTCEG-UHFFFAOYSA-N
XLogP5.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17184547
3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid
CID 122028905
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107573
N-(3-chloro-4-methylphenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106860
4-[2-(4-chlorophenyl)-2-methylpropanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509937
4-[(4-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113107874
N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 171093259
4-(2-methylbutan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 130320192
N-(2,3-dihydro-1H-inden-5-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 17249562
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 23907830

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide (CID 23818837) is 4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide is Cc1cccc(NC(=O)N2CCCN(Cc3ccc(C(C)(C)C)cc3)CC2)c1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XNODEWIMAQTCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-19-7-5-8-22(17-19)25-23(28)27-14-6-13-26(15-16-27)18-20-9-11-21(12-10-20)24(2,3)4/h5,7-12,17H,6,13-16,18H2,1-4H3,(H,25,28).
What are the key properties of 4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide?
4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 379.55 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 23818837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).