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

C26H33ClN4O2 — CID 74228568

IUPAC4-[2-(2-chloroanilino)-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)Nc3ccccc3Cl)CC2)c1
InChIInChI=1S/C26H33ClN4O2/c1-19(2)20-9-7-10-21(17-20)26(3,4)29-25(33)31-14-8-13-30(15-16-31)18-24(32)28-23-12-6-5-11-22(23)27/h5-7,9-12,17H,1,8,13-16,18H2,2-4H3,(H,28,32)(H,29,33)
InChIKeyCKIJBVAZQFNJGE-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.96
Rot. Bonds6

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

4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide (PubChem CID 74228568) has the molecular formula C26H33ClN4O2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
PubChem CID74228568
Molecular FormulaC26H33ClN4O2
Molecular Weight469.03 g/mol
Exact Mass468.23
IUPAC Name4-[2-(2-chloroanilino)-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)Nc3ccccc3Cl)CC2)c1
InChIInChI=1S/C26H33ClN4O2/c1-19(2)20-9-7-10-21(17-20)26(3,4)29-25(33)31-14-8-13-30(15-16-31)18-24(32)28-23-12-6-5-11-22(23)27/h5-7,9-12,17H,1,8,13-16,18H2,2-4H3,(H,28,32)(H,29,33)
InChIKeyCKIJBVAZQFNJGE-UHFFFAOYSA-N
XLogP4.96
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
N-(2-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832355
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
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
4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 74224697
4-[2-(2-chloroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17447421
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 29161450
tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701584
2-[4-(3-aminobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide;dihydrochloride
CID 119833686
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroanilino)-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-chloroanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide (CID 74228568) is 4-[2-(2-chloroanilino)-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-chloroanilino)-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-chloroanilino)-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)Nc3ccccc3Cl)CC2)c1.
What is the InChIKey of 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is CKIJBVAZQFNJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O2/c1-19(2)20-9-7-10-21(17-20)26(3,4)29-25(33)31-14-8-13-30(15-16-31)18-24(32)28-23-12-6-5-11-22(23)27/h5-7,9-12,17H,1,8,13-16,18H2,2-4H3,(H,28,32)(H,29,33).
What are the key properties of 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?
4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 469.03 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 74228568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).