N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide

C16H17N3O — CID 82304828

IUPACN-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide
SMILESCC(C)C(C#N)NC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C16H17N3O/c1-12(2)15(11-17)18-16(20)13-5-7-14(8-6-13)19-9-3-4-10-19/h3-10,12,15H,1-2H3,(H,18,20)
InChIKeySGVPMPFXAZDSTA-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.76
Rot. Bonds4

About N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide

N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide (PubChem CID 82304828) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide
PubChem CID82304828
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC NameN-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide
SMILESCC(C)C(C#N)NC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C16H17N3O/c1-12(2)15(11-17)18-16(20)13-5-7-14(8-6-13)19-9-3-4-10-19/h3-10,12,15H,1-2H3,(H,18,20)
InChIKeySGVPMPFXAZDSTA-UHFFFAOYSA-N
XLogP2.76
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-4-pyrrol-1-ylbenzamide
CID 134045728
N-(1-cyano-2-methylpropyl)-4-fluorobenzamide
CID 63929792
N-[1-(4-methylphenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 55577942
N-(1-methoxypropan-2-yl)-4-pyrrol-1-ylbenzamide
CID 18161077
3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
CID 63928748
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-4-pyrrol-1-ylbenzamide
CID 94814781
N-(1-cyano-2-methylpropyl)-3,5-difluorobenzamide
CID 63931471
3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
CID 56725041
N-(3-hydroxy-2-methylbutan-2-yl)-4-pyrrol-1-ylbenzamide
CID 115884453
4-bromo-3-chloro-N-(1-cyano-2-methylpropyl)benzamide
CID 81003026
N-tert-butyl-4-pyrrol-1-ylbenzamide
CID 51261804
(2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide
CID 98449834

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide (CID 82304828) is N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide is CC(C)C(C#N)NC(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide?
The InChIKey is SGVPMPFXAZDSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12(2)15(11-17)18-16(20)13-5-7-14(8-6-13)19-9-3-4-10-19/h3-10,12,15H,1-2H3,(H,18,20).
What are the key properties of N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide?
N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide has a molecular weight of 267.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 82304828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).