(1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide

C18H21N3O — CID 25341556

IUPAC(1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)[C@@H]1CC=CCC1)c1ccccc1
InChIInChI=1S/C18H21N3O/c1-21-13-12-19-17(21)16(14-8-4-2-5-9-14)20-18(22)15-10-6-3-7-11-15/h2-6,8-9,12-13,15-16H,7,10-11H2,1H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyLUJMVAJGSUSZQU-CVEARBPZSA-N
MW295.39 g/mol
LogP2.98
Rot. Bonds4

About (1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 25341556) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide
PubChem CID25341556
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)[C@@H]1CC=CCC1)c1ccccc1
InChIInChI=1S/C18H21N3O/c1-21-13-12-19-17(21)16(14-8-4-2-5-9-14)20-18(22)15-10-6-3-7-11-15/h2-6,8-9,12-13,15-16H,7,10-11H2,1H3,(H,20,22)/t15-,16+/m1/s1
InChIKeyLUJMVAJGSUSZQU-CVEARBPZSA-N
XLogP2.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 31503500
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohexanecarboxamide
CID 25341826
1-N,1-N-diethyl-4-N-[(1-methylimidazol-2-yl)-phenylmethyl]piperidine-1,4-dicarboxamide
CID 55718362
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohexanecarboxamide
CID 25406313
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18103540
1-(4-chlorophenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide
CID 25366246
N-[(1-methylimidazol-2-yl)-phenylmethyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 46513298
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 25341765
N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]cyclohexanecarboxamide
CID 110429513
1-(3,4-dimethylphenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide
CID 25367078
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 46528505

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide (CID 25341556) is (1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide is Cn1ccnc1[C@@H](NC(=O)[C@@H]1CC=CCC1)c1ccccc1.
What is the InChIKey of (1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is LUJMVAJGSUSZQU-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21N3O/c1-21-13-12-19-17(21)16(14-8-4-2-5-9-14)20-18(22)15-10-6-3-7-11-15/h2-6,8-9,12-13,15-16H,7,10-11H2,1H3,(H,20,22)/t15-,16+/m1/s1.
What are the key properties of (1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 295.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 25341556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).