ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate

C26H33N3O4 — CID 42699516

IUPACethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCN(Cc2ccccc2)C(=O)Nc2cccc(C)c2)CC1
InChIInChI=1S/C26H33N3O4/c1-3-33-25(31)22-12-15-28(16-13-22)24(30)14-17-29(19-21-9-5-4-6-10-21)26(32)27-23-11-7-8-20(2)18-23/h4-11,18,22H,3,12-17,19H2,1-2H3,(H,27,32)
InChIKeySMVNVYHLNAUVNL-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.22
Rot. Bonds8

About ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate (PubChem CID 42699516) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate
PubChem CID42699516
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nameethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCN(Cc2ccccc2)C(=O)Nc2cccc(C)c2)CC1
InChIInChI=1S/C26H33N3O4/c1-3-33-25(31)22-12-15-28(16-13-22)24(30)14-17-29(19-21-9-5-4-6-10-21)26(32)27-23-11-7-8-20(2)18-23/h4-11,18,22H,3,12-17,19H2,1-2H3,(H,27,32)
InChIKeySMVNVYHLNAUVNL-UHFFFAOYSA-N
XLogP4.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
CID 42699913
3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanamide
CID 10495245
ethyl 1-[3-[(2-methoxyphenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42700153
ethyl 1-[3-[butanoyl(2-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42699660
ethyl 1-[3-[(3-methoxyphenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 3613076
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
N-(3-methylphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113006134
ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 42700160
ethyl 3-[benzyl(naphthalen-2-ylcarbamoyl)amino]propanoate
CID 3845374
ethyl 1-[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156784
ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156585
N-benzyl-N-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113004413

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate (CID 42699516) is ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCN(Cc2ccccc2)C(=O)Nc2cccc(C)c2)CC1.
What is the InChIKey of ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is SMVNVYHLNAUVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-33-25(31)22-12-15-28(16-13-22)24(30)14-17-29(19-21-9-5-4-6-10-21)26(32)27-23-11-7-8-20(2)18-23/h4-11,18,22H,3,12-17,19H2,1-2H3,(H,27,32).
What are the key properties of ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42699516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).