(4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate

C20H27ClN2O2 — CID 69196484

IUPAC(4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C)CCC#CC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H27ClN2O2/c1-22(2)15-5-4-6-16-7-11-18(12-8-16)23(3)20(24)25-19-13-9-17(21)10-14-19/h9-10,13-14,16,18H,5,7-8,11-12,15H2,1-3H3
InChIKeyMYWJBFWRFDNSHC-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.28
Rot. Bonds4

About (4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate

(4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate (PubChem CID 69196484) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is (4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate
PubChem CID69196484
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name(4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C)CCC#CC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H27ClN2O2/c1-22(2)15-5-4-6-16-7-11-18(12-8-16)23(3)20(24)25-19-13-9-17(21)10-14-19/h9-10,13-14,16,18H,5,7-8,11-12,15H2,1-3H3
InChIKeyMYWJBFWRFDNSHC-UHFFFAOYSA-N
XLogP4.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of (4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate (CID 69196484) is (4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for (4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for (4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate is CN(C)CCC#CC1CCC(N(C)C(=O)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is MYWJBFWRFDNSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-22(2)15-5-4-6-16-7-11-18(12-8-16)23(3)20(24)25-19-13-9-17(21)10-14-19/h9-10,13-14,16,18H,5,7-8,11-12,15H2,1-3H3.
What are the key properties of (4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate?
(4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 362.90 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 69196484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).