(3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate

C25H38F2N2O3 — CID 141050143

IUPAC(3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate
SMILESCCN(CC1CCC(OCCCCN2CCCCC2)CC1)C(=O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C25H38F2N2O3/c1-2-29(25(30)32-22-12-13-23(26)24(27)18-22)19-20-8-10-21(11-9-20)31-17-7-6-16-28-14-4-3-5-15-28/h12-13,18,20-21H,2-11,14-17,19H2,1H3
InChIKeyWQXYOVBVXYWVNA-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.63
Rot. Bonds10

About (3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate

(3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate (PubChem CID 141050143) has the molecular formula C25H38F2N2O3 and a molecular weight of 452.59 g/mol. Its IUPAC name is (3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name(3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate
PubChem CID141050143
Molecular FormulaC25H38F2N2O3
Molecular Weight452.59 g/mol
Exact Mass452.29
IUPAC Name(3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate
SMILESCCN(CC1CCC(OCCCCN2CCCCC2)CC1)C(=O)Oc1ccc(F)c(F)c1
InChIInChI=1S/C25H38F2N2O3/c1-2-29(25(30)32-22-12-13-23(26)24(27)18-22)19-20-8-10-21(11-9-20)31-17-7-6-16-28-14-4-3-5-15-28/h12-13,18,20-21H,2-11,14-17,19H2,1H3
InChIKeyWQXYOVBVXYWVNA-UHFFFAOYSA-N
XLogP5.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid
CID 22567757
benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid
CID 22567909
1-[4-(3,4-difluorophenoxy)butyl]-N-ethylpiperidin-4-amine;hydrochloride
CID 18511685
[3-(piperidin-1-ylmethyl)phenyl] N,N-diethylcarbamate
CID 10924256
[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 57288769
1-[3-(3,4-difluorophenoxy)butyl]piperidine
CID 173309705
(3,4-difluorophenyl) N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methylcarbamate
CID 69195987
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
N-ethyl-N-[[4-(5-pyrrolidin-1-ylpentoxy)phenyl]methyl]ethanamine
CID 46890597
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid
CID 84755669

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate?
The IUPAC name of (3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate (CID 141050143) is (3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate.
What is the SMILES notation for (3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate?
The canonical SMILES for (3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate is CCN(CC1CCC(OCCCCN2CCCCC2)CC1)C(=O)Oc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate?
The InChIKey is WQXYOVBVXYWVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2N2O3/c1-2-29(25(30)32-22-12-13-23(26)24(27)18-22)19-20-8-10-21(11-9-20)31-17-7-6-16-28-14-4-3-5-15-28/h12-13,18,20-21H,2-11,14-17,19H2,1H3.
What are the key properties of (3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate?
(3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate has a molecular weight of 452.59 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) N-ethyl-N-[[4-(4-piperidin-1-ylbutoxy)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 141050143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).