1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide

C19H26N2O — CID 158812787

IUPAC1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide
SMILES[C-]#[N+]C(C)(C)Cc1ccc(CCC2(C(=O)NC)CCC2)cc1
InChIInChI=1S/C19H26N2O/c1-18(2,21-4)14-16-8-6-15(7-9-16)10-13-19(11-5-12-19)17(22)20-3/h6-9H,5,10-14H2,1-3H3,(H,20,22)
InChIKeyRULBUGWNDRYDSV-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.78
Rot. Bonds6

About 1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide

1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide (PubChem CID 158812787) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide
PubChem CID158812787
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide
SMILES[C-]#[N+]C(C)(C)Cc1ccc(CCC2(C(=O)NC)CCC2)cc1
InChIInChI=1S/C19H26N2O/c1-18(2,21-4)14-16-8-6-15(7-9-16)10-13-19(11-5-12-19)17(22)20-3/h6-9H,5,10-14H2,1-3H3,(H,20,22)
InChIKeyRULBUGWNDRYDSV-UHFFFAOYSA-N
XLogP3.78
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide
CID 158156257
(3S)-N-methyl-3-(3-pyridin-4-ylpropyl)piperidine-3-carboxamide
CID 95842972
methyl 1-[(4-propylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929692
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 158496061
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
CID 174447639
1-(2-fluoroethyl)-N-methylcyclopropane-1-carboxamide
CID 126985970
ethyl 1-[2-(4-iodophenyl)ethyl]cyclohexane-1-carboxylate
CID 147282892
1-(hydroxymethyl)-N-[(4-propylphenyl)methyl]cyclobutane-1-carboxamide
CID 115184056
3-(4-aminophenyl)-N-(1-methylcyclobutyl)propanamide
CID 113485218
N-methyl-3-[(4-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 110232458
(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-N-methylpiperidine-3-carboxamide
CID 95851579
4-[4-(2-isocyanopropan-2-ylamino)phenyl]butanamide
CID 123828688

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide (CID 158812787) is 1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide is [C-]#[N+]C(C)(C)Cc1ccc(CCC2(C(=O)NC)CCC2)cc1.
What is the InChIKey of 1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide?
The InChIKey is RULBUGWNDRYDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-18(2,21-4)14-16-8-6-15(7-9-16)10-13-19(11-5-12-19)17(22)20-3/h6-9H,5,10-14H2,1-3H3,(H,20,22).
What are the key properties of 1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide?
1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide has a molecular weight of 298.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-isocyano-2-methylpropyl)phenyl]ethyl]-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 158812787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).