1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea

C29H34N2O — CID 123646586

IUPAC1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea
SMILESCC(=NC(=O)N(Cc1ccccc1)C1CCCCCC1(C)C)c1cccc2ccccc12
InChIInChI=1S/C29H34N2O/c1-22(25-18-12-16-24-15-9-10-17-26(24)25)30-28(32)31(21-23-13-6-4-7-14-23)27-19-8-5-11-20-29(27,2)3/h4,6-7,9-10,12-18,27H,5,8,11,19-21H2,1-3H3
InChIKeyIVAGATIOANNRIW-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.63
Rot. Bonds4

About 1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea

1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea (PubChem CID 123646586) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea.

Molecular Properties

Compound Name1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea
PubChem CID123646586
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea
SMILESCC(=NC(=O)N(Cc1ccccc1)C1CCCCCC1(C)C)c1cccc2ccccc12
InChIInChI=1S/C29H34N2O/c1-22(25-18-12-16-24-15-9-10-17-26(24)25)30-28(32)31(21-23-13-6-4-7-14-23)27-19-8-5-11-20-29(27,2)3/h4,6-7,9-10,12-18,27H,5,8,11,19-21H2,1-3H3
InChIKeyIVAGATIOANNRIW-UHFFFAOYSA-N
XLogP7.63
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(2,2-dimethylcyclopentyl)-2-methoxyacetamide
CID 71861388
N-benzyl-N-[(1R)-2,2-dimethylcyclopentyl]-2-methoxyacetamide
CID 96529658
N-benzyl-N-tert-butylnaphthalene-1-carboxamide
CID 10914114
2-cyclooctyl-4,4-dimethyl-1-(naphthalene-1-carbonyl)diazetidin-3-one
CID 46193990
[(1S,2S)-2-aminocyclohexyl]-benzylcarbamic acid
CID 91447786
N'-cyclohexylnaphthalene-1-carbohydrazide
CID 22613432
1-benzyl-3-(2,2-dimethylcyclohexyl)urea
CID 103751631
N-(2-aminocyclohexyl)-N-methylnaphthalene-1-carboxamide
CID 102638977
3-amino-N-benzyl-N-cycloheptylpropanamide
CID 39373340
[1-(aminomethyl)cyclohexyl]-naphthalen-1-ylmethanone
CID 116600777
(2R)-2-amino-N-benzyl-N-cyclohexylpropanamide;hydrochloride
CID 119042549
2-[carboxymethyl-(2,2-dimethylcyclohexyl)amino]acetic acid
CID 79852520

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea?
The IUPAC name of 1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea (CID 123646586) is 1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea.
What is the SMILES notation for 1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea?
The canonical SMILES for 1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea is CC(=NC(=O)N(Cc1ccccc1)C1CCCCCC1(C)C)c1cccc2ccccc12.
What is the InChIKey of 1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea?
The InChIKey is IVAGATIOANNRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O/c1-22(25-18-12-16-24-15-9-10-17-26(24)25)30-28(32)31(21-23-13-6-4-7-14-23)27-19-8-5-11-20-29(27,2)3/h4,6-7,9-10,12-18,27H,5,8,11,19-21H2,1-3H3.
What are the key properties of 1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea?
1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea has a molecular weight of 426.60 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2,2-dimethylcycloheptyl)-3-(1-naphthalen-1-ylethylidene)urea is sourced from PubChem (CID 123646586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).