2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid

C18H22ClN3O4 — CID 120975732

IUPAC2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22ClN3O4/c19-12-3-1-4-13(11-12)20-18(26)22-8-2-7-21(9-10-22)16(23)14-5-6-15(14)17(24)25/h1,3-4,11,14-15H,2,5-10H2,(H,20,26)(H,24,25)
InChIKeyRMMLQSFRRIFXNB-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.52
Rot. Bonds3

About 2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid

2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 120975732) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID120975732
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H22ClN3O4/c19-12-3-1-4-13(11-12)20-18(26)22-8-2-7-21(9-10-22)16(23)14-5-6-15(14)17(24)25/h1,3-4,11,14-15H,2,5-10H2,(H,20,26)(H,24,25)
InChIKeyRMMLQSFRRIFXNB-UHFFFAOYSA-N
XLogP2.52
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
CID 98760816
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
N-(3-chlorophenyl)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131903
N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068173
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62689912
N-(3-chlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 17392993
2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119183557
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
2-[1-[(3-chlorophenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 53214090
4-(azepan-1-yl)-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 110667169
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid (CID 120975732) is 2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is RMMLQSFRRIFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c19-12-3-1-4-13(11-12)20-18(26)22-8-2-7-21(9-10-22)16(23)14-5-6-15(14)17(24)25/h1,3-4,11,14-15H,2,5-10H2,(H,20,26)(H,24,25).
What are the key properties of 2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid?
2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 379.84 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120975732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).