(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

C16H18N4O — CID 125441211

IUPAC(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)[C@@H]2C=CCN2)cc1
InChIInChI=1S/C16H18N4O/c1-12-17-9-10-20(12)14-6-4-13(5-7-14)11-19-16(21)15-3-2-8-18-15/h2-7,9-10,15,18H,8,11H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyOXZPWVBLDJLNTR-HNNXBMFYSA-N
MW282.35 g/mol
LogP1.32
Rot. Bonds4

About (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide (PubChem CID 125441211) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
PubChem CID125441211
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)[C@@H]2C=CCN2)cc1
InChIInChI=1S/C16H18N4O/c1-12-17-9-10-20(12)14-6-4-13(5-7-14)11-19-16(21)15-3-2-8-18-15/h2-7,9-10,15,18H,8,11H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyOXZPWVBLDJLNTR-HNNXBMFYSA-N
XLogP1.32
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43907556
1-methyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50874520
(2R)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125179505
N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 21131950
N-[(4-cyanophenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 162330438
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 72937129
(2S)-2-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 131915667
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154903655
1-ethylsulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50945213
(1R,2R,4S)-2-ethyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154563740
(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118696
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
CID 154910390

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The IUPAC name of (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide (CID 125441211) is (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide is Cc1nccn1-c1ccc(CNC(=O)[C@@H]2C=CCN2)cc1.
What is the InChIKey of (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
The InChIKey is OXZPWVBLDJLNTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-12-17-9-10-20(12)14-6-4-13(5-7-14)11-19-16(21)15-3-2-8-18-15/h2-7,9-10,15,18H,8,11H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide?
(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide has a molecular weight of 282.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 125441211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).