(4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate

C21H31ClN2O3 — CID 69194947

IUPAC(4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
SMILESC=CCN(C)CCCOC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H31ClN2O3/c1-4-14-23(2)15-5-16-26-19-12-8-18(9-13-19)24(3)21(25)27-20-10-6-17(22)7-11-20/h4,6-7,10-11,18-19H,1,5,8-9,12-16H2,2-3H3
InChIKeyRESDCXFHUVQUAN-UHFFFAOYSA-N
MW394.94 g/mol
LogP4.61
Rot. Bonds9

About (4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate

(4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate (PubChem CID 69194947) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is (4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
PubChem CID69194947
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name(4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
SMILESC=CCN(C)CCCOC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H31ClN2O3/c1-4-14-23(2)15-5-16-26-19-12-8-18(9-13-19)24(3)21(25)27-20-10-6-17(22)7-11-20/h4,6-7,10-11,18-19H,1,5,8-9,12-16H2,2-3H3
InChIKeyRESDCXFHUVQUAN-UHFFFAOYSA-N
XLogP4.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate?
The IUPAC name of (4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate (CID 69194947) is (4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate.
What is the SMILES notation for (4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate?
The canonical SMILES for (4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate is C=CCN(C)CCCOC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate?
The InChIKey is RESDCXFHUVQUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O3/c1-4-14-23(2)15-5-16-26-19-12-8-18(9-13-19)24(3)21(25)27-20-10-6-17(22)7-11-20/h4,6-7,10-11,18-19H,1,5,8-9,12-16H2,2-3H3.
What are the key properties of (4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate?
(4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate has a molecular weight of 394.94 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate is sourced from PubChem (CID 69194947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).