3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide

C19H28N4O — CID 94820244

IUPAC3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide
SMILESCCN1CCC[C@H]1CN(CCN(C)C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H28N4O/c1-4-22-10-6-9-18(22)15-23(12-11-21(2)3)19(24)17-8-5-7-16(13-17)14-20/h5,7-8,13,18H,4,6,9-12,15H2,1-3H3/t18-/m0/s1
InChIKeySUWLWYAMNWQTBB-SFHVURJKSA-N
MW328.46 g/mol
LogP2.05
Rot. Bonds7

About 3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide

3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide (PubChem CID 94820244) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide
PubChem CID94820244
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide
SMILESCCN1CCC[C@H]1CN(CCN(C)C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H28N4O/c1-4-22-10-6-9-18(22)15-23(12-11-21(2)3)19(24)17-8-5-7-16(13-17)14-20/h5,7-8,13,18H,4,6,9-12,15H2,1-3H3/t18-/m0/s1
InChIKeySUWLWYAMNWQTBB-SFHVURJKSA-N
XLogP2.05
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 51132572
N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridine-3-carboxamide
CID 51105924
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N,1-N,3-N-trimethylbenzene-1,3-dicarboxamide
CID 136511984
1-[2-(dimethylamino)ethyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 102558441
3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 46323117
1-[2-(dimethylamino)ethyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
CID 94802947
3-cyano-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 60653626
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256
(2R)-1-(3-cyanobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
CID 95196179
1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 86877251
3-cyano-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 24697009
3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide (CID 94820244) is 3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide is CCN1CCC[C@H]1CN(CCN(C)C)C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide?
The InChIKey is SUWLWYAMNWQTBB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N4O/c1-4-22-10-6-9-18(22)15-23(12-11-21(2)3)19(24)17-8-5-7-16(13-17)14-20/h5,7-8,13,18H,4,6,9-12,15H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide?
3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide has a molecular weight of 328.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 94820244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).