(3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate

C23H34F2N2O2 — CID 69194867

IUPAC(3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate
SMILESC=CCN(C)CCCCCC1CCC(N(C)C(=O)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H34F2N2O2/c1-4-15-26(2)16-7-5-6-8-18-9-11-19(12-10-18)27(3)23(28)29-20-13-14-21(24)22(25)17-20/h4,13-14,17-19H,1,5-12,15-16H2,2-3H3
InChIKeyVUEJDXNDRZRKHY-UHFFFAOYSA-N
MW408.53 g/mol
LogP5.63
Rot. Bonds10

About (3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate

(3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate (PubChem CID 69194867) has the molecular formula C23H34F2N2O2 and a molecular weight of 408.53 g/mol. Its IUPAC name is (3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name(3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate
PubChem CID69194867
Molecular FormulaC23H34F2N2O2
Molecular Weight408.53 g/mol
Exact Mass408.26
IUPAC Name(3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate
SMILESC=CCN(C)CCCCCC1CCC(N(C)C(=O)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H34F2N2O2/c1-4-15-26(2)16-7-5-6-8-18-9-11-19(12-10-18)27(3)23(28)29-20-13-14-21(24)22(25)17-20/h4,13-14,17-19H,1,5-12,15-16H2,2-3H3
InChIKeyVUEJDXNDRZRKHY-UHFFFAOYSA-N
XLogP5.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate?
The IUPAC name of (3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate (CID 69194867) is (3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate.
What is the SMILES notation for (3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate?
The canonical SMILES for (3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate is C=CCN(C)CCCCCC1CCC(N(C)C(=O)Oc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate?
The InChIKey is VUEJDXNDRZRKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N2O2/c1-4-15-26(2)16-7-5-6-8-18-9-11-19(12-10-18)27(3)23(28)29-20-13-14-21(24)22(25)17-20/h4,13-14,17-19H,1,5-12,15-16H2,2-3H3.
What are the key properties of (3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate?
(3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate has a molecular weight of 408.53 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) N-methyl-N-[4-[5-[methyl(prop-2-enyl)amino]pentyl]cyclohexyl]carbamate is sourced from PubChem (CID 69194867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).