N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide

C14H17N3O2 — CID 61215075

IUPACN-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)NCc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H17N3O2/c1-19-12-6-13(16-9-12)14(18)17-8-11-4-2-10(7-15)3-5-11/h2-5,12-13,16H,6,8-9H2,1H3,(H,17,18)
InChIKeyITMKDNVEAITKGN-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.55
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide

N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 61215075) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID61215075
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)NCc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H17N3O2/c1-19-12-6-13(16-9-12)14(18)17-8-11-4-2-10(7-15)3-5-11/h2-5,12-13,16H,6,8-9H2,1H3,(H,17,18)
InChIKeyITMKDNVEAITKGN-UHFFFAOYSA-N
XLogP0.55
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274724
N-[(4-cyanophenyl)methyl]azetidine-2-carboxamide
CID 18670937
(2S)-N-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 15391796
4-methoxy-N-(1,2-oxazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 106417108
N-[(4-cyanophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 63715120
4-methoxy-N-(pyridazin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 106896215
(2R,4S)-4-hydroxy-N-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138978
(2R,4R)-N-(4-cyanophenyl)-4-[(4-isocyanophenyl)methoxy]pyrrolidine-2-carboxamide
CID 123489231
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 21131950

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide (CID 61215075) is N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide is COC1CNC(C(=O)NCc2ccc(C#N)cc2)C1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is ITMKDNVEAITKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-12-6-13(16-9-12)14(18)17-8-11-4-2-10(7-15)3-5-11/h2-5,12-13,16H,6,8-9H2,1H3,(H,17,18).
What are the key properties of N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide?
N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 61215075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).