N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide

C18H22N6O — CID 156543163

IUPACN-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide
SMILESN#CN1CCC(NC(=O)c2cccc(CN[C@@H]3CCN(C#N)C3)c2)C1
InChIInChI=1S/C18H22N6O/c19-12-23-6-4-16(10-23)21-9-14-2-1-3-15(8-14)18(25)22-17-5-7-24(11-17)13-20/h1-3,8,16-17,21H,4-7,9-11H2,(H,22,25)/t16-,17?/m1/s1
InChIKeyLGBYPDJYAGKOKK-TZHYSIJRSA-N
MW338.41 g/mol
LogP0.62
Rot. Bonds5

About N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide

N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide (PubChem CID 156543163) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide
PubChem CID156543163
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide
SMILESN#CN1CCC(NC(=O)c2cccc(CN[C@@H]3CCN(C#N)C3)c2)C1
InChIInChI=1S/C18H22N6O/c19-12-23-6-4-16(10-23)21-9-14-2-1-3-15(8-14)18(25)22-17-5-7-24(11-17)13-20/h1-3,8,16-17,21H,4-7,9-11H2,(H,22,25)/t16-,17?/m1/s1
InChIKeyLGBYPDJYAGKOKK-TZHYSIJRSA-N
XLogP0.62
TPSA95.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
CID 155229705
3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
CID 175084708
3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid
CID 122129337
3-(cyanomethyl)-N-cyclopentylbenzamide
CID 82178994
3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122033615
3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122034683
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
N-(1-acetylpyrrolidin-3-yl)-3-cyanobenzamide
CID 110871344
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzamide
CID 162678154
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-pyridin-2-ylpyridine-2-carboxamide
CID 122590587
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
3-cyano-N-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]benzamide
CID 95051706

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide (CID 156543163) is N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide is N#CN1CCC(NC(=O)c2cccc(CN[C@@H]3CCN(C#N)C3)c2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide?
The InChIKey is LGBYPDJYAGKOKK-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H22N6O/c19-12-23-6-4-16(10-23)21-9-14-2-1-3-15(8-14)18(25)22-17-5-7-24(11-17)13-20/h1-3,8,16-17,21H,4-7,9-11H2,(H,22,25)/t16-,17?/m1/s1.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide?
N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide has a molecular weight of 338.41 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide is sourced from PubChem (CID 156543163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).