1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one

C21H24N4O — CID 119414087

IUPAC1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCCNCC1
InChIInChI=1S/C21H24N4O/c26-21(24-15-6-13-22-14-16-24)12-11-20-23-18-9-4-5-10-19(18)25(20)17-7-2-1-3-8-17/h1-5,7-10,22H,6,11-16H2
InChIKeyKSXHPJQIEPTNQF-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.78
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one

1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one (PubChem CID 119414087) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one
PubChem CID119414087
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCCNCC1
InChIInChI=1S/C21H24N4O/c26-21(24-15-6-13-22-14-16-24)12-11-20-23-18-9-4-5-10-19(18)25(20)17-7-2-1-3-8-17/h1-5,7-10,22H,6,11-16H2
InChIKeyKSXHPJQIEPTNQF-UHFFFAOYSA-N
XLogP2.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-phenylbenzimidazol-2-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 52896555
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382470
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134380
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 3904421
3-(1-phenylbenzimidazol-2-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119390648
3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-1-piperidin-1-ylpropan-1-one
CID 6622705
3-(1-phenylbenzimidazol-2-yl)-N-(piperidin-3-ylmethyl)propanamide
CID 119459811
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119630899
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119538394
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 112836732
6-(1-phenylbenzimidazol-2-yl)hexanoic acid
CID 18979139
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119434460

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one (CID 119414087) is 1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one is O=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
The InChIKey is KSXHPJQIEPTNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c26-21(24-15-6-13-22-14-16-24)12-11-20-23-18-9-4-5-10-19(18)25(20)17-7-2-1-3-8-17/h1-5,7-10,22H,6,11-16H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one has a molecular weight of 348.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 119414087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).