(1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid

C37H46N2O6 — CID 173036420

IUPAC(1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid
SMILESCC(C)(C)C1(N(CC(=Cc2ccc(C(=O)NOC3CCCCO3)cc2)COc2cccc3ccccc23)C(=O)O)CCCCC1
InChIInChI=1S/C37H46N2O6/c1-36(2,3)37(21-8-4-9-22-37)39(35(41)42)25-28(26-44-32-15-11-13-29-12-5-6-14-31(29)32)24-27-17-19-30(20-18-27)34(40)38-45-33-16-7-10-23-43-33/h5-6,11-15,17-20,24,33H,4,7-10,16,21-23,25-26H2,1-3H3,(H,38,40)(H,41,42)
InChIKeyZBKIHMJVKILSCN-UHFFFAOYSA-N
MW614.78 g/mol
LogP8.22
Rot. Bonds10

About (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid

(1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid (PubChem CID 173036420) has the molecular formula C37H46N2O6 and a molecular weight of 614.78 g/mol. Its IUPAC name is (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid.

Molecular Properties

Compound Name(1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid
PubChem CID173036420
Molecular FormulaC37H46N2O6
Molecular Weight614.78 g/mol
Exact Mass614.34
IUPAC Name(1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid
SMILESCC(C)(C)C1(N(CC(=Cc2ccc(C(=O)NOC3CCCCO3)cc2)COc2cccc3ccccc23)C(=O)O)CCCCC1
InChIInChI=1S/C37H46N2O6/c1-36(2,3)37(21-8-4-9-22-37)39(35(41)42)25-28(26-44-32-15-11-13-29-12-5-6-14-31(29)32)24-27-17-19-30(20-18-27)34(40)38-45-33-16-7-10-23-43-33/h5-6,11-15,17-20,24,33H,4,7-10,16,21-23,25-26H2,1-3H3,(H,38,40)(H,41,42)
InChIKeyZBKIHMJVKILSCN-UHFFFAOYSA-N
XLogP8.22
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.78
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87225916
4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 91437056
4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87580830
4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87225943
4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 118339112
4-[2-[[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66986865
methyl 4-[(Z)-2-[(cyclohexylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 140547254
4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987184
(E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87226114
(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide
CID 87587419
4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987208
4-[(Z)-2-[[ethyl(2-morpholin-4-ylethyl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987270

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid?
The IUPAC name of (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid (CID 173036420) is (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid.
What is the SMILES notation for (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid?
The canonical SMILES for (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid is CC(C)(C)C1(N(CC(=Cc2ccc(C(=O)NOC3CCCCO3)cc2)COc2cccc3ccccc23)C(=O)O)CCCCC1.
What is the InChIKey of (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid?
The InChIKey is ZBKIHMJVKILSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O6/c1-36(2,3)37(21-8-4-9-22-37)39(35(41)42)25-28(26-44-32-15-11-13-29-12-5-6-14-31(29)32)24-27-17-19-30(20-18-27)34(40)38-45-33-16-7-10-23-43-33/h5-6,11-15,17-20,24,33H,4,7-10,16,21-23,25-26H2,1-3H3,(H,38,40)(H,41,42).
What are the key properties of (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid?
(1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid has a molecular weight of 614.78 g/mol, XLogP of 8.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid is sourced from PubChem (CID 173036420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).