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

C16H20N4O2 — CID 110816873

IUPAC1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESO=C(Cc1ccc[nH]1)N1CCCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C16H20N4O2/c21-15(11-14-3-1-5-18-14)19-7-2-8-20(10-9-19)16(22)13-4-6-17-12-13/h1,3-6,12,17-18H,2,7-11H2
InChIKeyVTHIXQNKRCPAJU-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.26
Rot. Bonds3

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

1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone (PubChem CID 110816873) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
PubChem CID110816873
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESO=C(Cc1ccc[nH]1)N1CCCN(C(=O)c2cc[nH]c2)CC1
InChIInChI=1S/C16H20N4O2/c21-15(11-14-3-1-5-18-14)19-7-2-8-20(10-9-19)16(22)13-4-6-17-12-13/h1,3-6,12,17-18H,2,7-11H2
InChIKeyVTHIXQNKRCPAJU-UHFFFAOYSA-N
XLogP1.26
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110816461
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816426
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
1-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816738
3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110808352
1-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802567
5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110815753
2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110817082
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808372
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110814766

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone (CID 110816873) is 1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone is O=C(Cc1ccc[nH]1)N1CCCN(C(=O)c2cc[nH]c2)CC1.
What is the InChIKey of 1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The InChIKey is VTHIXQNKRCPAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-15(11-14-3-1-5-18-14)19-7-2-8-20(10-9-19)16(22)13-4-6-17-12-13/h1,3-6,12,17-18H,2,7-11H2.
What are the key properties of 1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone has a molecular weight of 300.36 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 110816873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).