[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate

C29H39FN2O5 — CID 91296389

IUPAC[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate
SMILESCOC(CN(C(=O)CCOC(=O)N(CCc1cccc(F)c1)Cc1ccccc1)C1CCCCC1)OC
InChIInChI=1S/C29H39FN2O5/c1-35-28(36-2)22-32(26-14-7-4-8-15-26)27(33)17-19-37-29(34)31(21-24-10-5-3-6-11-24)18-16-23-12-9-13-25(30)20-23/h3,5-6,9-13,20,26,28H,4,7-8,14-19,21-22H2,1-2H3
InChIKeyWISYHAXZDRPHPT-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.18
Rot. Bonds13

About [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate

[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate (PubChem CID 91296389) has the molecular formula C29H39FN2O5 and a molecular weight of 514.64 g/mol. Its IUPAC name is [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate
PubChem CID91296389
Molecular FormulaC29H39FN2O5
Molecular Weight514.64 g/mol
Exact Mass514.28
IUPAC Name[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate
SMILESCOC(CN(C(=O)CCOC(=O)N(CCc1cccc(F)c1)Cc1ccccc1)C1CCCCC1)OC
InChIInChI=1S/C29H39FN2O5/c1-35-28(36-2)22-32(26-14-7-4-8-15-26)27(33)17-19-37-29(34)31(21-24-10-5-3-6-11-24)18-16-23-12-9-13-25(30)20-23/h3,5-6,9-13,20,26,28H,4,7-8,14-19,21-22H2,1-2H3
InChIKeyWISYHAXZDRPHPT-UHFFFAOYSA-N
XLogP5.18
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate?
The IUPAC name of [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate (CID 91296389) is [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate is COC(CN(C(=O)CCOC(=O)N(CCc1cccc(F)c1)Cc1ccccc1)C1CCCCC1)OC.
What is the InChIKey of [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate?
The InChIKey is WISYHAXZDRPHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O5/c1-35-28(36-2)22-32(26-14-7-4-8-15-26)27(33)17-19-37-29(34)31(21-24-10-5-3-6-11-24)18-16-23-12-9-13-25(30)20-23/h3,5-6,9-13,20,26,28H,4,7-8,14-19,21-22H2,1-2H3.
What are the key properties of [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate?
[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate has a molecular weight of 514.64 g/mol, XLogP of 5.18, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl] N-benzyl-N-[2-(3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 91296389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).