methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate

C31H37N3O3 — CID 45483648

IUPACmethyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H37N3O3/c1-4-33(5-2)30(35)25-14-16-27(17-15-25)34(29-13-9-12-26(22-29)31(36)37-3)28-18-20-32(21-19-28)23-24-10-7-6-8-11-24/h6-17,22,28H,4-5,18-21,23H2,1-3H3
InChIKeyKFKUBCFGBPRMGS-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.76
Rot. Bonds9

About methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate

methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate (PubChem CID 45483648) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate
PubChem CID45483648
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Namemethyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H37N3O3/c1-4-33(5-2)30(35)25-14-16-27(17-15-25)34(29-13-9-12-26(22-29)31(36)37-3)28-18-20-32(21-19-28)23-24-10-7-6-8-11-24/h6-17,22,28H,4-5,18-21,23H2,1-3H3
InChIKeyKFKUBCFGBPRMGS-UHFFFAOYSA-N
XLogP5.76
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-((1-benzylpiperidin-4-yl)(3-carbamoylphenyl)amino)-N,N-diethylbenzamide
CID 10206319
Methyl 4-{[3-(4-benzyl-1-piperazinyl)propanoyl]amino}benzoate
CID 564104
4-[2-(4-Phenyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 600165
Benzoic acid, 4-[[1-oxo-3-(4-phenyl-1-piperazinyl)propyl]amino]-, methyl ester
CID 632654
Ethyl 4-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]benzoate
CID 3006258
1-(3-Carbomethoxyphenyl)-3-benzyl-quinazoline-2,4-dione
CID 14442114
4-((1-benzylpiperidin-4-yl)(3-formylphenyl)amino)-N,N-diethylbenzamide
CID 45483211
Methyl 3-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate
CID 69029375
Methyl 4-(diphenylamino)benzoate
CID 5110567
Ethyl 3-{[4-(dimethylamino)benzoyl]amino}benzoate
CID 670729
Methyl 3-{[(4-benzyl-1-piperazinyl)acetyl]amino}benzoate
CID 2231830
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2370487

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate?
The IUPAC name of methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate (CID 45483648) is methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate.
What is the SMILES notation for methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate?
The canonical SMILES for methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate is CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate?
The InChIKey is KFKUBCFGBPRMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-4-33(5-2)30(35)25-14-16-27(17-15-25)34(29-13-9-12-26(22-29)31(36)37-3)28-18-20-32(21-19-28)23-24-10-7-6-8-11-24/h6-17,22,28H,4-5,18-21,23H2,1-3H3.
What are the key properties of methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate?
methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate has a molecular weight of 499.66 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-(1-benzylpiperidin-4-yl)-4-(diethylcarbamoyl)anilino]benzoate is sourced from PubChem (CID 45483648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).