N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide

C21H24ClN3O3 — CID 60608156

IUPACN-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide
SMILESCOC(C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C21H24ClN3O3/c1-28-19(16-7-3-2-4-8-16)20(26)24-11-6-12-25(14-13-24)21(27)23-18-10-5-9-17(22)15-18/h2-5,7-10,15,19H,6,11-14H2,1H3,(H,23,27)
InChIKeyJVPPQECJUJGXPA-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.79
Rot. Bonds4

About N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide

N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide (PubChem CID 60608156) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide
PubChem CID60608156
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC NameN-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide
SMILESCOC(C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C21H24ClN3O3/c1-28-19(16-7-3-2-4-8-16)20(26)24-11-6-12-25(14-13-24)21(27)23-18-10-5-9-17(22)15-18/h2-5,7-10,15,19H,6,11-14H2,1H3,(H,23,27)
InChIKeyJVPPQECJUJGXPA-UHFFFAOYSA-N
XLogP3.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 138806061
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate
CID 154873717
N-ethyl-4-[(2S)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234927
N-ethyl-4-[(2R)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234926
2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975732
N-(3-chlorophenyl)-4-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 46027273
4-(1-benzamido-2-oxo-2-piperidin-1-ylethyl)-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 46020584
methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039547
N-(3-chlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 17392993
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
CID 63310259

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide (CID 60608156) is N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide is COC(C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide?
The InChIKey is JVPPQECJUJGXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-28-19(16-7-3-2-4-8-16)20(26)24-11-6-12-25(14-13-24)21(27)23-18-10-5-9-17(22)15-18/h2-5,7-10,15,19H,6,11-14H2,1H3,(H,23,27).
What are the key properties of N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide?
N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide has a molecular weight of 401.89 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 60608156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).