(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate

C24H31BrN2O3 — CID 68614365

IUPAC(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)C(=O)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H31BrN2O3/c1-4-17-26(2)18-7-5-6-8-19-29-22-15-11-21(12-16-22)27(3)24(28)30-23-13-9-20(25)10-14-23/h4,9-16H,1,5-8,17-19H2,2-3H3
InChIKeyPOVXRMYJDHYVJD-UHFFFAOYSA-N
MW475.43 g/mol
LogP6.14
Rot. Bonds12

About (4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate

(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate (PubChem CID 68614365) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is (4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate.

Molecular Properties

Compound Name(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
PubChem CID68614365
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)C(=O)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H31BrN2O3/c1-4-17-26(2)18-7-5-6-8-19-29-22-15-11-21(12-16-22)27(3)24(28)30-23-13-9-20(25)10-14-23/h4,9-16H,1,5-8,17-19H2,2-3H3
InChIKeyPOVXRMYJDHYVJD-UHFFFAOYSA-N
XLogP6.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 56.14
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-methylphenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615610
tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
2-methylpropyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615144
methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate
CID 87515888
(4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
CID 69194887
(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid
CID 18434294
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
CID 18434159
N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide
CID 23446492
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone;hydrobromide
CID 45261576

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate?
The IUPAC name of (4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate (CID 68614365) is (4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate.
What is the SMILES notation for (4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate?
The canonical SMILES for (4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate is C=CCN(C)CCCCCCOc1ccc(N(C)C(=O)Oc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate?
The InChIKey is POVXRMYJDHYVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-4-17-26(2)18-7-5-6-8-19-29-22-15-11-21(12-16-22)27(3)24(28)30-23-13-9-20(25)10-14-23/h4,9-16H,1,5-8,17-19H2,2-3H3.
What are the key properties of (4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate?
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate has a molecular weight of 475.43 g/mol, XLogP of 6.14, 12 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-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate is sourced from PubChem (CID 68614365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).