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

C21H31BrN2O3 — CID 69194887

IUPAC(4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
SMILESC=CCN(C)CCCOC1CCC(N(C)C(=O)Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H31BrN2O3/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
InChIKeyZGJUXSLHSJTLOA-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.72
Rot. Bonds9

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

(4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate (PubChem CID 69194887) has the molecular formula C21H31BrN2O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is (4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate.

Molecular Properties

Compound Name(4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
PubChem CID69194887
Molecular FormulaC21H31BrN2O3
Molecular Weight439.39 g/mol
Exact Mass438.15
IUPAC Name(4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
SMILESC=CCN(C)CCCOC1CCC(N(C)C(=O)Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H31BrN2O3/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
InChIKeyZGJUXSLHSJTLOA-UHFFFAOYSA-N
XLogP4.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.72
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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Related Compounds

(4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
CID 69194947
(4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamate
CID 69197969
tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate
CID 69197678
4-acetyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide
CID 22568006
(4-chlorophenyl) N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]carbamate
CID 70021465
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea
CID 22567913
[4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate
CID 139983013
(4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate
CID 69195206
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-chlorophenyl) N-[4-[6-[ethyl(2-methoxyethyl)amino]hexoxy]cyclohexyl]-N-methylcarbamate
CID 69194852
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate?
The IUPAC name of (4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate (CID 69194887) is (4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate.
What is the SMILES notation for (4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate?
The canonical SMILES for (4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate is C=CCN(C)CCCOC1CCC(N(C)C(=O)Oc2ccc(Br)cc2)CC1.
What is the InChIKey of (4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate?
The InChIKey is ZGJUXSLHSJTLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O3/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-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate?
(4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate has a molecular weight of 439.39 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate is sourced from PubChem (CID 69194887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).