N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide

C25H29N3O — CID 58674918

IUPACN-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide
SMILES[C-]#[N+]c1ccc2c(c1)CC(NC(=O)CC1CCCCC1)CN2Cc1ccccc1
InChIInChI=1S/C25H29N3O/c1-26-22-12-13-24-21(15-22)16-23(18-28(24)17-20-10-6-3-7-11-20)27-25(29)14-19-8-4-2-5-9-19/h3,6-7,10-13,15,19,23H,2,4-5,8-9,14,16-18H2,(H,27,29)
InChIKeyQFCQJWGYOKNKGQ-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.26
Rot. Bonds5

About N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide

N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide (PubChem CID 58674918) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide
PubChem CID58674918
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC NameN-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide
SMILES[C-]#[N+]c1ccc2c(c1)CC(NC(=O)CC1CCCCC1)CN2Cc1ccccc1
InChIInChI=1S/C25H29N3O/c1-26-22-12-13-24-21(15-22)16-23(18-28(24)17-20-10-6-3-7-11-20)27-25(29)14-19-8-4-2-5-9-19/h3,6-7,10-13,15,19,23H,2,4-5,8-9,14,16-18H2,(H,27,29)
InChIKeyQFCQJWGYOKNKGQ-UHFFFAOYSA-N
XLogP5.26
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
CID 58674919
N-[(3S)-1-benzyl-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
CID 68580895
(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)carbamic acid
CID 66757512
N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)-2-(3,5-dimethoxyphenyl)acetamide
CID 68582624
N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
CID 68581032
3-(1,3-benzodioxol-5-yl)-N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)propanamide
CID 59297033
tert-butyl N-(1-benzyl-6-bromo-3,4-dihydro-2H-quinolin-3-yl)carbamate
CID 59297053
N-(6-cyano-1-cyclohexyl-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide
CID 68580552
N-[(3S)-1-benzyl-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-morpholin-4-ylacetamide
CID 68580995
cyclohexyl N-[1-benzyl-6-(1-methyltetrazol-5-yl)-3,4-dihydro-2H-quinolin-3-yl]carbamate
CID 59297046
[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-3-yl]carbamic acid
CID 66684624
N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)-2-phenylmethoxypropanamide
CID 68580973

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide?
The IUPAC name of N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide (CID 58674918) is N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide.
What is the SMILES notation for N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide?
The canonical SMILES for N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide is [C-]#[N+]c1ccc2c(c1)CC(NC(=O)CC1CCCCC1)CN2Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide?
The InChIKey is QFCQJWGYOKNKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-26-22-12-13-24-21(15-22)16-23(18-28(24)17-20-10-6-3-7-11-20)27-25(29)14-19-8-4-2-5-9-19/h3,6-7,10-13,15,19,23H,2,4-5,8-9,14,16-18H2,(H,27,29).
What are the key properties of N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide?
N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide has a molecular weight of 387.53 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-6-isocyano-3,4-dihydro-2H-quinolin-3-yl)-2-cyclohexylacetamide is sourced from PubChem (CID 58674918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).