ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate

C23H27ClN2O3 — CID 46774567

IUPACethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C23H27ClN2O3/c1-3-29-23(28)19-7-8-21(16(2)13-19)25-22(27)18-9-11-26(12-10-18)15-17-5-4-6-20(24)14-17/h4-8,13-14,18H,3,9-12,15H2,1-2H3,(H,25,27)
InChIKeyQSNZCVLLKCAWAB-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.68
Rot. Bonds6

About ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate

ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate (PubChem CID 46774567) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
PubChem CID46774567
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Nameethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C23H27ClN2O3/c1-3-29-23(28)19-7-8-21(16(2)13-19)25-22(27)18-9-11-26(12-10-18)15-17-5-4-6-20(24)14-17/h4-8,13-14,18H,3,9-12,15H2,1-2H3,(H,25,27)
InChIKeyQSNZCVLLKCAWAB-UHFFFAOYSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(1-benzylpiperidine-4-carbonyl)amino]-4-methylbenzoate
CID 46774513
ethyl 2-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 45009339
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 99953553
N-(4-chloro-2-methylphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021349
1-[(3-chlorophenyl)methyl]-N-(2,3-dichlorophenyl)piperidine-4-carboxamide
CID 45012297
ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
CID 99953680
ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 43919856
1-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53284862
1-[(3-chlorophenyl)methyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 53284530
N-(4-amino-5-chloro-2-methoxyphenyl)-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 13216276
1-[(4-bromophenyl)methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43921575

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate (CID 46774567) is ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c(C)c1.
What is the InChIKey of ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
The InChIKey is QSNZCVLLKCAWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-3-29-23(28)19-7-8-21(16(2)13-19)25-22(27)18-9-11-26(12-10-18)15-17-5-4-6-20(24)14-17/h4-8,13-14,18H,3,9-12,15H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate has a molecular weight of 414.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate is sourced from PubChem (CID 46774567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).