N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane

C16H21ClN2O — CID 170578256

IUPACN-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane
SMILESC#Cc1ccc(CNC(=O)C2CCCN2)c(Cl)c1.CC
InChIInChI=1S/C14H15ClN2O.C2H6/c1-2-10-5-6-11(12(15)8-10)9-17-14(18)13-4-3-7-16-13;1-2/h1,5-6,8,13,16H,3-4,7,9H2,(H,17,18);1-2H3
InChIKeyVLLHTPYRHDOTJF-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.72
Rot. Bonds3

About N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane

N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 170578256) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane
PubChem CID170578256
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC NameN-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane
SMILESC#Cc1ccc(CNC(=O)C2CCCN2)c(Cl)c1.CC
InChIInChI=1S/C14H15ClN2O.C2H6/c1-2-10-5-6-11(12(15)8-10)9-17-14(18)13-4-3-7-16-13;1-2/h1,5-6,8,13,16H,3-4,7,9H2,(H,17,18);1-2H3
InChIKeyVLLHTPYRHDOTJF-UHFFFAOYSA-N
XLogP2.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 60737551
N-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296053
(2S)-N-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 15391796
3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 130322281
tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612
N-[[2-(diethylaminomethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 60717846
(2S)-N-[(2-bromophenyl)methyl]pyrrolidine-2-carboxamide
CID 61402429
N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119263502
N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 60740965
N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide
CID 64568354
N-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82128917
N-[[2-(hydroxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 126781786

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane?
The IUPAC name of N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane (CID 170578256) is N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane?
The canonical SMILES for N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane is C#Cc1ccc(CNC(=O)C2CCCN2)c(Cl)c1.CC.
What is the InChIKey of N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane?
The InChIKey is VLLHTPYRHDOTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O.C2H6/c1-2-10-5-6-11(12(15)8-10)9-17-14(18)13-4-3-7-16-13;1-2/h1,5-6,8,13,16H,3-4,7,9H2,(H,17,18);1-2H3.
What are the key properties of N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane?
N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 292.81 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 170578256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).