5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one

C18H19N5O3 — CID 110815753

IUPAC5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(Cc1ccc[nH]1)N1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C18H19N5O3/c24-16(11-13-2-1-5-19-13)22-6-8-23(9-7-22)17(25)12-3-4-14-15(10-12)21-18(26)20-14/h1-5,10,19H,6-9,11H2,(H2,20,21,26)
InChIKeyPCCUVINMWNWDRQ-UHFFFAOYSA-N
MW353.38 g/mol
LogP0.71
Rot. Bonds3

About 5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one

5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 110815753) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID110815753
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(Cc1ccc[nH]1)N1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C18H19N5O3/c24-16(11-13-2-1-5-19-13)22-6-8-23(9-7-22)17(25)12-3-4-14-15(10-12)21-18(26)20-14/h1-5,10,19H,6-9,11H2,(H2,20,21,26)
InChIKeyPCCUVINMWNWDRQ-UHFFFAOYSA-N
XLogP0.71
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110815817
5-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110815622
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
5-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-1,3-dihydrobenzimidazol-2-one
CID 110802098
5-(4-pentanoylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110400181
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110814766
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815296
1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816873
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816426
N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110816461
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815229

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one (CID 110815753) is 5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one is O=C(Cc1ccc[nH]1)N1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1.
What is the InChIKey of 5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is PCCUVINMWNWDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c24-16(11-13-2-1-5-19-13)22-6-8-23(9-7-22)17(25)12-3-4-14-15(10-12)21-18(26)20-14/h1-5,10,19H,6-9,11H2,(H2,20,21,26).
What are the key properties of 5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 353.38 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 110815753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).