N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide

C17H19ClN4O2 — CID 110813582

IUPACN-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C17H19ClN4O2/c18-14-3-1-4-15(11-14)20-17(24)22-8-2-7-21(9-10-22)16(23)13-5-6-19-12-13/h1,3-6,11-12,19H,2,7-10H2,(H,20,24)
InChIKeyPKTHBQGFCULQHS-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.05
Rot. Bonds2

About N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide

N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 110813582) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID110813582
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC NameN-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C17H19ClN4O2/c18-14-3-1-4-15(11-14)20-17(24)22-8-2-7-21(9-10-22)16(23)13-5-6-19-12-13/h1,3-6,11-12,19H,2,7-10H2,(H,20,24)
InChIKeyPKTHBQGFCULQHS-UHFFFAOYSA-N
XLogP3.05
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
N-(3-chlorophenyl)-4-[3-(dimethylamino)benzoyl]piperazine-1-carboxamide
CID 110365168
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide
CID 56511444
2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975732
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068173
4-(3-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 91319838
N-(3-chlorophenyl)-4-(1-methyl-5-phenylpyrazole-3-carbonyl)piperazine-1-carboxamide
CID 164898192
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
N-(3-chlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 17392993
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide (CID 110813582) is N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)c2cc[nH]c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is PKTHBQGFCULQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-14-3-1-4-15(11-14)20-17(24)22-8-2-7-21(9-10-22)16(23)13-5-6-19-12-13/h1,3-6,11-12,19H,2,7-10H2,(H,20,24).
What are the key properties of N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide?
N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 346.82 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).