2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C18H20ClN3O2 — CID 110809768

IUPAC2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C18H20ClN3O2/c19-15-5-1-4-14(12-15)13-17(23)21-8-3-9-22(11-10-21)18(24)16-6-2-7-20-16/h1-2,4-7,12,20H,3,8-11,13H2
InChIKeyXJMKNAUWARUSKQ-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.59
Rot. Bonds3

About 2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110809768) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110809768
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C18H20ClN3O2/c19-15-5-1-4-14(12-15)13-17(23)21-8-3-9-22(11-10-21)18(24)16-6-2-7-20-16/h1-2,4-7,12,20H,3,8-11,13H2
InChIKeyXJMKNAUWARUSKQ-UHFFFAOYSA-N
XLogP2.59
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816949
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309755
(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809203
2-(3-chlorophenyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110818175
2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
2-(3,4-dihydro-2H-thiochromen-6-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 110815708
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 63336887
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
4-[2-(3-chlorophenyl)acetyl]piperazine-1-sulfonamide
CID 62505497

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110809768) is 2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1cccc(Cl)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is XJMKNAUWARUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-5-1-4-14(12-15)13-17(23)21-8-3-9-22(11-10-21)18(24)16-6-2-7-20-16/h1-2,4-7,12,20H,3,8-11,13H2.
What are the key properties of 2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 345.83 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110809768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).