4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide

C20H26N4O2 — CID 110813956

IUPAC4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide
SMILESCc1cc(CC(=O)N2CCCN(C(=O)Nc3ccccc3)CC2)c(C)[nH]1
InChIInChI=1S/C20H26N4O2/c1-15-13-17(16(2)21-15)14-19(25)23-9-6-10-24(12-11-23)20(26)22-18-7-4-3-5-8-18/h3-5,7-8,13,21H,6,9-12,14H2,1-2H3,(H,22,26)
InChIKeyUYXAWUYWMFXBLN-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.94
Rot. Bonds3

About 4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide

4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 110813956) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide
PubChem CID110813956
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide
SMILESCc1cc(CC(=O)N2CCCN(C(=O)Nc3ccccc3)CC2)c(C)[nH]1
InChIInChI=1S/C20H26N4O2/c1-15-13-17(16(2)21-15)14-19(25)23-9-6-10-24(12-11-23)20(26)22-18-7-4-3-5-8-18/h3-5,7-8,13,21H,6,9-12,14H2,1-2H3,(H,22,26)
InChIKeyUYXAWUYWMFXBLN-UHFFFAOYSA-N
XLogP2.94
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110809731
N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 110811558
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110813181
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 110659634
N-(2,2-dimethylpropyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813184
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
4-[2-(2-methoxy-5-methylphenyl)acetyl]-N-phenylpiperazine-1-carboxamide
CID 110812902
4-[3-(4-fluorophenyl)propanoyl]-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811792
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816510
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816560
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-morpholin-4-ylethanone
CID 110773449

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide (CID 110813956) is 4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide is Cc1cc(CC(=O)N2CCCN(C(=O)Nc3ccccc3)CC2)c(C)[nH]1.
What is the InChIKey of 4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is UYXAWUYWMFXBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-13-17(16(2)21-15)14-19(25)23-9-6-10-24(12-11-23)20(26)22-18-7-4-3-5-8-18/h3-5,7-8,13,21H,6,9-12,14H2,1-2H3,(H,22,26).
What are the key properties of 4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide?
4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-N-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).