ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate

C21H33N3O3 — CID 3243692

IUPACethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C(=O)Nc2ccc(CC)cc2)C(C)CC)CC1
InChIInChI=1S/C21H33N3O3/c1-5-16(4)24(19-12-14-23(15-13-19)21(26)27-7-3)20(25)22-18-10-8-17(6-2)9-11-18/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,22,25)
InChIKeyQTKAIBIRYJFPFC-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.50
Rot. Bonds6

About ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate

ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate (PubChem CID 3243692) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate
PubChem CID3243692
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nameethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C(=O)Nc2ccc(CC)cc2)C(C)CC)CC1
InChIInChI=1S/C21H33N3O3/c1-5-16(4)24(19-12-14-23(15-13-19)21(26)27-7-3)20(25)22-18-10-8-17(6-2)9-11-18/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,22,25)
InChIKeyQTKAIBIRYJFPFC-UHFFFAOYSA-N
XLogP4.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Shi-5
CID 2815734
1-Cyclohexyl-3-(P-tolyl)urea
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CID 305607
1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
N-Octyl-N'-(4-((4-(((octylamino)carbonyl)amino)phenyl)methyl)phenyl)urea
CID 14299396
Fentanyl ethylformate
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3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
N,N'-(4-Methyl-1,3-phenylene)bis(1-piperidinecarboxamide)
CID 341869
1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055
1-(1-Propionylpiperidin-4-yl)-3-m-tolylurea
CID 49782798
1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
CID 49782799
N-[4-(propan-2-yl)phenyl]morpholine-4-carboxamide
CID 669753

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate (CID 3243692) is ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(C(=O)Nc2ccc(CC)cc2)C(C)CC)CC1.
What is the InChIKey of ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate?
The InChIKey is QTKAIBIRYJFPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-16(4)24(19-12-14-23(15-13-19)21(26)27-7-3)20(25)22-18-10-8-17(6-2)9-11-18/h8-11,16,19H,5-7,12-15H2,1-4H3,(H,22,25).
What are the key properties of ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate?
ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butan-2-yl-[(4-ethylphenyl)carbamoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3243692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).