[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate

C32H43ClN4O6 — CID 91330609

IUPAC[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
SMILESCCCC(=O)N1CCC(COC(=O)N(C(=O)NOC(C)(C)C)c2ccc(CC)cc2)(C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C32H43ClN4O6/c1-6-10-27(38)36-19-17-32(18-20-36,28(39)34-21-24-11-8-9-12-26(24)33)22-42-30(41)37(29(40)35-43-31(3,4)5)25-15-13-23(7-2)14-16-25/h8-9,11-16H,6-7,10,17-22H2,1-5H3,(H,34,39)(H,35,40)
InChIKeyLHLQYVCGMZQFFQ-UHFFFAOYSA-N
MW615.17 g/mol
LogP6.01
Rot. Bonds10

About [1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate

[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate (PubChem CID 91330609) has the molecular formula C32H43ClN4O6 and a molecular weight of 615.17 g/mol. Its IUPAC name is [1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate.

Molecular Properties

Compound Name[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
PubChem CID91330609
Molecular FormulaC32H43ClN4O6
Molecular Weight615.17 g/mol
Exact Mass614.29
IUPAC Name[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
SMILESCCCC(=O)N1CCC(COC(=O)N(C(=O)NOC(C)(C)C)c2ccc(CC)cc2)(C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C32H43ClN4O6/c1-6-10-27(38)36-19-17-32(18-20-36,28(39)34-21-24-11-8-9-12-26(24)33)22-42-30(41)37(29(40)35-43-31(3,4)5)25-15-13-23(7-2)14-16-25/h8-9,11-16H,6-7,10,17-22H2,1-5H3,(H,34,39)(H,35,40)
InChIKeyLHLQYVCGMZQFFQ-UHFFFAOYSA-N
XLogP6.01
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.17
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 91386519
tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59778424
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
CID 59778578
[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778503
4-benzyl-N-[(2-chlorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600629
[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778466
N-[(2-chlorophenyl)methyl]-2-(4-ethylanilino)acetamide
CID 108998040
1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide
CID 91555277
1-[3-amino-2-(4-ethylphenyl)-3-oxopropyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide
CID 140526672
1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide
CID 87760524
[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 25024829
1-(2-aminoacetyl)-4-[(2-carbamoyl-5-ethylphenoxy)methyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide
CID 25025220

Frequently Asked Questions

What is the IUPAC name of [1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate?
The IUPAC name of [1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate (CID 91330609) is [1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate.
What is the SMILES notation for [1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate?
The canonical SMILES for [1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate is CCCC(=O)N1CCC(COC(=O)N(C(=O)NOC(C)(C)C)c2ccc(CC)cc2)(C(=O)NCc2ccccc2Cl)CC1.
What is the InChIKey of [1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate?
The InChIKey is LHLQYVCGMZQFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN4O6/c1-6-10-27(38)36-19-17-32(18-20-36,28(39)34-21-24-11-8-9-12-26(24)33)22-42-30(41)37(29(40)35-43-31(3,4)5)25-15-13-23(7-2)14-16-25/h8-9,11-16H,6-7,10,17-22H2,1-5H3,(H,34,39)(H,35,40).
What are the key properties of [1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate?
[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate has a molecular weight of 615.17 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate is sourced from PubChem (CID 91330609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).