trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide

C20H26N2O — CID 122582379

IUPACtrans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide
SMILESC=C(C)[C@H]1CCC(C)(C)C[C@@H]1C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C20H26N2O/c1-14(2)17-9-11-20(3,4)13-18(17)19(23)22-16-7-5-15(6-8-16)10-12-21/h5-8,17-18H,1,9-11,13H2,2-4H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyQULSQLJZJFGOEN-MSOLQXFVSA-N
MW310.44 g/mol
LogP4.71
Rot. Bonds4

About trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide

trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide (PubChem CID 122582379) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide
PubChem CID122582379
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Nametrans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide
SMILESC=C(C)[C@H]1CCC(C)(C)C[C@@H]1C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C20H26N2O/c1-14(2)17-9-11-20(3,4)13-18(17)19(23)22-16-7-5-15(6-8-16)10-12-21/h5-8,17-18H,1,9-11,13H2,2-4H3,(H,22,23)/t17-,18+/m1/s1
InChIKeyQULSQLJZJFGOEN-MSOLQXFVSA-N
XLogP4.71
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 122582378
N-(4-methylphenyl)-2-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 177026780
N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide
CID 80965963
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
2-cyano-N-[4-(cyanomethyl)phenyl]-2-ethylbutanamide
CID 55057277
2-(4-acetamidophenyl)-N-(3,3-dimethylcyclopentyl)acetamide
CID 115880570
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
N-[4-(cyanomethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62832358
2-[1-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]cyclopentyl]acetic acid
CID 2811971
(2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate
CID 145159361
N-[4-(cyanomethyl)phenyl]-5-ethylfuran-2-carboxamide
CID 112726762
2-cyano-N-[4-(cyanomethyl)phenyl]-2-propylpentanamide
CID 62303424

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide (CID 122582379) is trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide is C=C(C)[C@H]1CCC(C)(C)C[C@@H]1C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
The InChIKey is QULSQLJZJFGOEN-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26N2O/c1-14(2)17-9-11-20(3,4)13-18(17)19(23)22-16-7-5-15(6-8-16)10-12-21/h5-8,17-18H,1,9-11,13H2,2-4H3,(H,22,23)/t17-,18+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide?
trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide has a molecular weight of 310.44 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-(cyanomethyl)phenyl]-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 122582379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).