4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide

C30H42N4O2 — CID 5005899

IUPAC4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCCN(CC(=O)Nc3c(CC)cccc3CC)CC2)c1
InChIInChI=1S/C30H42N4O2/c1-7-23-12-9-13-24(8-2)28(23)31-27(35)21-33-16-11-17-34(19-18-33)29(36)32-30(5,6)26-15-10-14-25(20-26)22(3)4/h9-10,12-15,20H,3,7-8,11,16-19,21H2,1-2,4-6H3,(H,31,35)(H,32,36)
InChIKeyOJQHTSLAOKMAOM-UHFFFAOYSA-N
MW490.69 g/mol
LogP5.44
Rot. Bonds8

About 4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide

4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide (PubChem CID 5005899) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
PubChem CID5005899
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC Name4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCCN(CC(=O)Nc3c(CC)cccc3CC)CC2)c1
InChIInChI=1S/C30H42N4O2/c1-7-23-12-9-13-24(8-2)28(23)31-27(35)21-33-16-11-17-34(19-18-33)29(36)32-30(5,6)26-15-10-14-25(20-26)22(3)4/h9-10,12-15,20H,3,7-8,11,16-19,21H2,1-2,4-6H3,(H,31,35)(H,32,36)
InChIKeyOJQHTSLAOKMAOM-UHFFFAOYSA-N
XLogP5.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
CID 74228568
4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
CID 4679696
4-benzoyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide
CID 110364709
3-methyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 2892125
4-cycloheptyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide
CID 3857182
4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide
CID 110659099
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
4-cyano-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 110314986
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 74229360
2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 4992020
2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 74224973
N-[2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 74227154

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide (CID 5005899) is 4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide is C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCN(CC(=O)Nc3c(CC)cccc3CC)CC2)c1.
What is the InChIKey of 4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is OJQHTSLAOKMAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-7-23-12-9-13-24(8-2)28(23)31-27(35)21-33-16-11-17-34(19-18-33)29(36)32-30(5,6)26-15-10-14-25(20-26)22(3)4/h9-10,12-15,20H,3,7-8,11,16-19,21H2,1-2,4-6H3,(H,31,35)(H,32,36).
What are the key properties of 4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?
4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 490.69 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 5005899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).