N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide

C17H23N3O — CID 95284180

IUPACN-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESCCC[C@@H](C#N)NC(=O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C17H23N3O/c1-2-6-16(12-18)19-17(21)15-8-5-7-14(11-15)13-20-9-3-4-10-20/h5,7-8,11,16H,2-4,6,9-10,13H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyPHFCPNMZJHGOEE-INIZCTEOSA-N
MW285.39 g/mol
LogP2.70
Rot. Bonds6

About N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide

N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 95284180) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID95284180
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESCCC[C@@H](C#N)NC(=O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C17H23N3O/c1-2-6-16(12-18)19-17(21)15-8-5-7-14(11-15)13-20-9-3-4-10-20/h5,7-8,11,16H,2-4,6,9-10,13H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyPHFCPNMZJHGOEE-INIZCTEOSA-N
XLogP2.70
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
CID 92929044
N-(1-cyanobutyl)-3-propan-2-yloxybenzamide
CID 62921514
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 43924692
N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560678
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
N-[2-(methylamino)ethyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119503445
N-(3-amino-2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 119997738
N-propan-2-yl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzamide
CID 60560652
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide (CID 95284180) is N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide is CCC[C@@H](C#N)NC(=O)c1cccc(CN2CCCC2)c1.
What is the InChIKey of N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is PHFCPNMZJHGOEE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N3O/c1-2-6-16(12-18)19-17(21)15-8-5-7-14(11-15)13-20-9-3-4-10-20/h5,7-8,11,16H,2-4,6,9-10,13H2,1H3,(H,19,21)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide?
N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 285.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 95284180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).