benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate

C31H43F3N2O4 — CID 174451347

IUPACbenzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESCCC(CCCON(Cc1cc(F)c(F)cc1F)C(=O)OCc1ccccc1)C1CCCCC1N(CC)CCO
InChIInChI=1S/C31H43F3N2O4/c1-3-24(26-14-8-9-15-30(26)35(4-2)16-17-37)13-10-18-40-36(21-25-19-28(33)29(34)20-27(25)32)31(38)39-22-23-11-6-5-7-12-23/h5-7,11-12,19-20,24,26,30,37H,3-4,8-10,13-18,21-22H2,1-2H3
InChIKeyLQHVPGDIBDDAGQ-UHFFFAOYSA-N
MW564.69 g/mol
LogP6.85
Rot. Bonds15

About benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate

benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 174451347) has the molecular formula C31H43F3N2O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate
PubChem CID174451347
Molecular FormulaC31H43F3N2O4
Molecular Weight564.69 g/mol
Exact Mass564.32
IUPAC Namebenzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESCCC(CCCON(Cc1cc(F)c(F)cc1F)C(=O)OCc1ccccc1)C1CCCCC1N(CC)CCO
InChIInChI=1S/C31H43F3N2O4/c1-3-24(26-14-8-9-15-30(26)35(4-2)16-17-37)13-10-18-40-36(21-25-19-28(33)29(34)20-27(25)32)31(38)39-22-23-11-6-5-7-12-23/h5-7,11-12,19-20,24,26,30,37H,3-4,8-10,13-18,21-22H2,1-2H3
InChIKeyLQHVPGDIBDDAGQ-UHFFFAOYSA-N
XLogP6.85
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate with MolForge

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Related Compounds

benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 69197791
benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 69196066
benzyl N-ethyl-N-[(1S,2S)-2-(2-hydroxyethylamino)cyclohexyl]carbamate
CID 96553859
benzyl N-[4-[ethyl(2-hydroxyethyl)amino]cyclohexyl]carbamate
CID 66564308
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N-ethyl-N-[2-(methylamino)cyclohexyl]carbamate
CID 66569376
trans-(1S,2S)-2-[benzyl(ethyl)amino]cyclohexan-1-ol
CID 102731816
2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid
CID 174403193
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129453633
benzyl N-[4-[6-[2-hydroxyethyl(methyl)amino]hexoxy]cyclohexyl]-N-methylcarbamate
CID 69198867

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate (CID 174451347) is benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate is CCC(CCCON(Cc1cc(F)c(F)cc1F)C(=O)OCc1ccccc1)C1CCCCC1N(CC)CCO.
What is the InChIKey of benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is LQHVPGDIBDDAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3N2O4/c1-3-24(26-14-8-9-15-30(26)35(4-2)16-17-37)13-10-18-40-36(21-25-19-28(33)29(34)20-27(25)32)31(38)39-22-23-11-6-5-7-12-23/h5-7,11-12,19-20,24,26,30,37H,3-4,8-10,13-18,21-22H2,1-2H3.
What are the key properties of benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 564.69 g/mol, XLogP of 6.85, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[ethyl(2-hydroxyethyl)amino]cyclohexyl]hexoxy]-N-[(2,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 174451347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).