N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide

C16H21N3O — CID 63140125

IUPACN-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide
SMILESCCCC1(C(=O)NCc2cccc(C#N)c2)CCNC1
InChIInChI=1S/C16H21N3O/c1-2-6-16(7-8-18-12-16)15(20)19-11-14-5-3-4-13(9-14)10-17/h3-5,9,18H,2,6-8,11-12H2,1H3,(H,19,20)
InChIKeyCTGYRKDIOCALLE-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.95
Rot. Bonds5

About N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide

N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide (PubChem CID 63140125) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide
PubChem CID63140125
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide
SMILESCCCC1(C(=O)NCc2cccc(C#N)c2)CCNC1
InChIInChI=1S/C16H21N3O/c1-2-6-16(7-8-18-12-16)15(20)19-11-14-5-3-4-13(9-14)10-17/h3-5,9,18H,2,6-8,11-12H2,1H3,(H,19,20)
InChIKeyCTGYRKDIOCALLE-UHFFFAOYSA-N
XLogP1.95
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(methoxymethyl)phenyl]methyl]-3-propylpyrrolidine-3-carboxamide
CID 63144041
N-[(3-carbamoylphenyl)methyl]-3-propylpyrrolidine-3-carboxamide
CID 63141619
N-[(3-cyanophenyl)methyl]-2-propylpyrrolidine-2-carboxamide
CID 106974506
N-[(3-bromophenyl)methyl]-3-propylpiperidine-3-carboxamide
CID 63135385
N-[(3,4-difluorophenyl)methyl]-3-propylpyrrolidine-3-carboxamide
CID 63142496
N-[(3-methylphenyl)methyl]-4-propylpiperidine-4-carboxamide
CID 63128555
N-[(3-chlorophenyl)methyl]-4-propylpiperidine-4-carboxamide
CID 63127551
N-[(3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxamide
CID 63127726
N-[(4-propan-2-ylphenyl)methyl]-3-propylpyrrolidine-3-carboxamide
CID 63142507
3-ethyl-N-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 55165134
3-ethyl-N-[[3-(hydroxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 107218375
N-[(4-methylphenyl)methyl]-3-propylpiperidine-3-carboxamide
CID 63132092

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide (CID 63140125) is N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide is CCCC1(C(=O)NCc2cccc(C#N)c2)CCNC1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide?
The InChIKey is CTGYRKDIOCALLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-6-16(7-8-18-12-16)15(20)19-11-14-5-3-4-13(9-14)10-17/h3-5,9,18H,2,6-8,11-12H2,1H3,(H,19,20).
What are the key properties of N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide?
N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 63140125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).