4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

C16H21Cl2N3O2 — CID 110811718

IUPAC4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O2/c1-11(2)19-16(23)21-7-3-6-20(8-9-21)15(22)13-5-4-12(17)10-14(13)18/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23)
InChIKeyJCAWENCMHKLGSV-UHFFFAOYSA-N
MW358.27 g/mol
LogP3.26
Rot. Bonds2

About 4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 110811718) has the molecular formula C16H21Cl2N3O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID110811718
Molecular FormulaC16H21Cl2N3O2
Molecular Weight358.27 g/mol
Exact Mass357.10
IUPAC Name4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O2/c1-11(2)19-16(23)21-7-3-6-20(8-9-21)15(22)13-5-4-12(17)10-14(13)18/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23)
InChIKeyJCAWENCMHKLGSV-UHFFFAOYSA-N
XLogP3.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-propan-2-yl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811670
4-(2,5-difluorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813489
2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317244
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323
(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809203
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 108569544
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
4-[2-(4-chlorophenyl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811573
4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
CID 2050568
3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 2050573
1-(2,4-dichlorobenzoyl)piperidin-4-one
CID 24690626
methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 110811718) is 4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is CC(C)NC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is JCAWENCMHKLGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O2/c1-11(2)19-16(23)21-7-3-6-20(8-9-21)15(22)13-5-4-12(17)10-14(13)18/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23).
What are the key properties of 4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 358.27 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorobenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).