N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide

C13H21N3O — CID 104974495

IUPACN-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(C(=O)c1cccn1C)C1CCCNCC1
InChIInChI=1S/C13H21N3O/c1-15-10-4-6-12(15)13(17)16(2)11-5-3-8-14-9-7-11/h4,6,10-11,14H,3,5,7-9H2,1-2H3
InChIKeyVDNMBKZDBNEEMZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.24
Rot. Bonds2

About N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide

N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 104974495) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide
PubChem CID104974495
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(C(=O)c1cccn1C)C1CCCNCC1
InChIInChI=1S/C13H21N3O/c1-15-10-4-6-12(15)13(17)16(2)11-5-3-8-14-9-7-11/h4,6,10-11,14H,3,5,7-9H2,1-2H3
InChIKeyVDNMBKZDBNEEMZ-UHFFFAOYSA-N
XLogP1.24
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 43596000
N-(azepan-4-yl)-2-chloro-N-methylbenzamide
CID 104974708
N-(azepan-4-yl)-2,3-dihydroxy-N-methylbenzamide
CID 107172531
N-(azepan-4-yl)-2-ethyl-N,5-dimethylpyrazole-3-carboxamide
CID 104974422
N-(azepan-4-yl)-4-bromo-N-methylbenzamide
CID 104974446
N,1,5-trimethyl-N-piperidin-4-ylpyrrole-2-carboxamide;hydrochloride
CID 119443966
N,1-dimethyl-N-(2-methylcyclohexyl)pyrrole-2-carboxamide
CID 134004086
3-N-(azepan-4-yl)-3-N-methylbenzene-1,3-dicarboxamide
CID 104974741
N-(azepan-4-yl)-N,1-dimethylimidazole-4-carboxamide
CID 114022842
N-(azepan-4-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107728861
N-(azepan-4-yl)-3-bromo-N,2-dimethylbenzamide
CID 104974738
N,1-dimethyl-N-piperidin-4-ylpyrazole-3-carboxamide
CID 103120629

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide (CID 104974495) is N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide is CN(C(=O)c1cccn1C)C1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is VDNMBKZDBNEEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-15-10-4-6-12(15)13(17)16(2)11-5-3-8-14-9-7-11/h4,6,10-11,14H,3,5,7-9H2,1-2H3.
What are the key properties of N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide?
N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 235.33 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 104974495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).