methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate

C29H39N3O4 — CID 67598171

IUPACmethyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2CCN(Cc3ccccc3)CC2)C(NC(=O)C(C)c2ccc(OC)cc2)C1
InChIInChI=1S/C29H39N3O4/c1-21(23-9-12-25(35-2)13-10-23)28(33)30-26-19-24(29(34)36-3)11-14-27(26)32-17-15-31(16-18-32)20-22-7-5-4-6-8-22/h4-10,12-13,21,24,26-27H,11,14-20H2,1-3H3,(H,30,33)
InChIKeyXONGFGRQJFRNLV-UHFFFAOYSA-N
MW493.65 g/mol
LogP3.44
Rot. Bonds8

About methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate

methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate (PubChem CID 67598171) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate
PubChem CID67598171
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Namemethyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2CCN(Cc3ccccc3)CC2)C(NC(=O)C(C)c2ccc(OC)cc2)C1
InChIInChI=1S/C29H39N3O4/c1-21(23-9-12-25(35-2)13-10-23)28(33)30-26-19-24(29(34)36-3)11-14-27(26)32-17-15-31(16-18-32)20-22-7-5-4-6-8-22/h4-10,12-13,21,24,26-27H,11,14-20H2,1-3H3,(H,30,33)
InChIKeyXONGFGRQJFRNLV-UHFFFAOYSA-N
XLogP3.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate
CID 104917471
methyl 4-[(1-benzylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 119138505
1-[(4-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 51361840
2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80996804
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
2-(4-benzylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43061248
1-[(4-methoxyphenyl)methyl]-4-(2-phenoxypropyl)piperazine
CID 21472218
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-phenylacetamide
CID 60599952
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 46213434
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate (CID 67598171) is methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(N2CCN(Cc3ccccc3)CC2)C(NC(=O)C(C)c2ccc(OC)cc2)C1.
What is the InChIKey of methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate?
The InChIKey is XONGFGRQJFRNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-21(23-9-12-25(35-2)13-10-23)28(33)30-26-19-24(29(34)36-3)11-14-27(26)32-17-15-31(16-18-32)20-22-7-5-4-6-8-22/h4-10,12-13,21,24,26-27H,11,14-20H2,1-3H3,(H,30,33).
What are the key properties of methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate?
methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67598171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).