(3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate

C20H30F2N2O3 — CID 141050277

IUPAC(3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate
SMILESCN(C)CCCCOC1CCC(CNC(=O)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H30F2N2O3/c1-24(2)11-3-4-12-26-16-7-5-15(6-8-16)14-23-20(25)27-17-9-10-18(21)19(22)13-17/h9-10,13,15-16H,3-8,11-12,14H2,1-2H3,(H,23,25)
InChIKeyWJBPSBCKZXYYCV-UHFFFAOYSA-N
MW384.47 g/mol
LogP3.97
Rot. Bonds9

About (3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate

(3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate (PubChem CID 141050277) has the molecular formula C20H30F2N2O3 and a molecular weight of 384.47 g/mol. Its IUPAC name is (3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name(3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate
PubChem CID141050277
Molecular FormulaC20H30F2N2O3
Molecular Weight384.47 g/mol
Exact Mass384.22
IUPAC Name(3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate
SMILESCN(C)CCCCOC1CCC(CNC(=O)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H30F2N2O3/c1-24(2)11-3-4-12-26-16-7-5-15(6-8-16)14-23-20(25)27-17-9-10-18(21)19(22)13-17/h9-10,13,15-16H,3-8,11-12,14H2,1-2H3,(H,23,25)
InChIKeyWJBPSBCKZXYYCV-UHFFFAOYSA-N
XLogP3.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate?
The IUPAC name of (3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate (CID 141050277) is (3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate.
What is the SMILES notation for (3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate?
The canonical SMILES for (3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate is CN(C)CCCCOC1CCC(CNC(=O)Oc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate?
The InChIKey is WJBPSBCKZXYYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N2O3/c1-24(2)11-3-4-12-26-16-7-5-15(6-8-16)14-23-20(25)27-17-9-10-18(21)19(22)13-17/h9-10,13,15-16H,3-8,11-12,14H2,1-2H3,(H,23,25).
What are the key properties of (3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate?
(3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate has a molecular weight of 384.47 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 141050277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).