(4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate

C22H29ClN2O2 — CID 69195206

IUPAC(4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate
SMILESC=CCN(C)CCC#CC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H29ClN2O2/c1-4-16-24(2)17-6-5-7-18-8-12-20(13-9-18)25(3)22(26)27-21-14-10-19(23)11-15-21/h4,10-11,14-15,18,20H,1,6,8-9,12-13,16-17H2,2-3H3
InChIKeyDTBVDWAEKYSBSJ-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.84
Rot. Bonds6

About (4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate

(4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate (PubChem CID 69195206) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is (4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate
PubChem CID69195206
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name(4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate
SMILESC=CCN(C)CCC#CC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H29ClN2O2/c1-4-16-24(2)17-6-5-7-18-8-12-20(13-9-18)25(3)22(26)27-21-14-10-19(23)11-15-21/h4,10-11,14-15,18,20H,1,6,8-9,12-13,16-17H2,2-3H3
InChIKeyDTBVDWAEKYSBSJ-UHFFFAOYSA-N
XLogP4.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl-(4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl)-Carbaminic Acid-(4-Chlorophenyl)-Ester
CID 447562
(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate;hydrochloride
CID 44571036
4-Chlorophenyl-(1R,2S,5R)-2-isopropyl-5-methylcyclohexylcarbamate
CID 46887780
(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate;hydrochloride
CID 60154272
(E)-but-2-enedioic acid;(4-chlorophenyl) N-methyl-N-[4-[5-[methyl(propyl)amino]pent-1-ynyl]cyclohexyl]carbamate
CID 60154273
(4-chlorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pent-1-ynyl]cyclohexyl]-N-methylcarbamate
CID 10159157
(4-chlorophenyl) N-methyl-N-[4-[5-[methyl(propyl)amino]pent-1-ynyl]cyclohexyl]carbamate
CID 60154274
4-Chlorophenyl 4-(5-(ethyl(2-hydroxyethyl)amino)pentyl)cyclohexyl(methyl)carbamate hydrochloride
CID 44571037
[4-(trifluoromethyl)phenyl] N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate
CID 69197343
trans-Methyl-{4-[3-(methyl-propyl-amino)-prop-1-ynyl]-cyclohexylmethyl}-carbamic acid 4-fluoro-phenyl ester
CID 69638275
4-Chlorophenoxyformamide, N-methyl-N-[4-(1-pyrrolidinyl)-2-butynyl]-
CID 581810
(4-chlorophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]carbamate
CID 9803108

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate?
The IUPAC name of (4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate (CID 69195206) is (4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate.
What is the SMILES notation for (4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate?
The canonical SMILES for (4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate is C=CCN(C)CCC#CC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate?
The InChIKey is DTBVDWAEKYSBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-4-16-24(2)17-6-5-7-18-8-12-20(13-9-18)25(3)22(26)27-21-14-10-19(23)11-15-21/h4,10-11,14-15,18,20H,1,6,8-9,12-13,16-17H2,2-3H3.
What are the key properties of (4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate?
(4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate has a molecular weight of 388.94 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]but-1-ynyl]cyclohexyl]carbamate is sourced from PubChem (CID 69195206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).