2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide

C13H22N4O — CID 79100773

IUPAC2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide
SMILESCc1ccc(C)n1NC(=O)CN1CCCNCC1
InChIInChI=1S/C13H22N4O/c1-11-4-5-12(2)17(11)15-13(18)10-16-8-3-6-14-7-9-16/h4-5,14H,3,6-10H2,1-2H3,(H,15,18)
InChIKeyCBDPIIOMHUICGO-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.47
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide

2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide (PubChem CID 79100773) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide
PubChem CID79100773
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide
SMILESCc1ccc(C)n1NC(=O)CN1CCCNCC1
InChIInChI=1S/C13H22N4O/c1-11-4-5-12(2)17(11)15-13(18)10-16-8-3-6-14-7-9-16/h4-5,14H,3,6-10H2,1-2H3,(H,15,18)
InChIKeyCBDPIIOMHUICGO-UHFFFAOYSA-N
XLogP0.47
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 43162514
2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 81356922
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838706
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
2-(1,4-diazepan-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
CID 119906370
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 62833287

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide (CID 79100773) is 2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide is Cc1ccc(C)n1NC(=O)CN1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide?
The InChIKey is CBDPIIOMHUICGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-11-4-5-12(2)17(11)15-13(18)10-16-8-3-6-14-7-9-16/h4-5,14H,3,6-10H2,1-2H3,(H,15,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide?
2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide has a molecular weight of 250.35 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(2,5-dimethylpyrrol-1-yl)acetamide is sourced from PubChem (CID 79100773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).