butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate

C18H25N3O4 — CID 3838122

IUPACbutyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C18H25N3O4/c1-2-3-12-25-17(23)14-6-4-5-7-15(14)20-18(24)21-10-8-13(9-11-21)16(19)22/h4-7,13H,2-3,8-12H2,1H3,(H2,19,22)(H,20,24)
InChIKeyFDMZSYIMRDCRIE-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.37
Rot. Bonds6

About butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate

butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate (PubChem CID 3838122) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
PubChem CID3838122
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namebutyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C18H25N3O4/c1-2-3-12-25-17(23)14-6-4-5-7-15(14)20-18(24)21-10-8-13(9-11-21)16(19)22/h4-7,13H,2-3,8-12H2,1H3,(H2,19,22)(H,20,24)
InChIKeyFDMZSYIMRDCRIE-UHFFFAOYSA-N
XLogP2.37
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate
CID 3757261
butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3854777
butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate
CID 4987941
butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995979
ethyl 2-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008681
butyl 2-[[2-(2-methylpiperidin-1-yl)-2-oxoacetyl]amino]benzoate
CID 108514590
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
1-N-(2-butoxyphenyl)-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide
CID 87035683
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
butyl 2-[[2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetyl]amino]benzoate
CID 108503933
butyl 2-(oxolan-2-ylcarbamoylamino)benzoate
CID 108887818
butyl 2-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetyl]amino]benzoate
CID 108514709

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate?
The IUPAC name of butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate (CID 3838122) is butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate?
The canonical SMILES for butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate?
The InChIKey is FDMZSYIMRDCRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-3-12-25-17(23)14-6-4-5-7-15(14)20-18(24)21-10-8-13(9-11-21)16(19)22/h4-7,13H,2-3,8-12H2,1H3,(H2,19,22)(H,20,24).
What are the key properties of butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate?
butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate has a molecular weight of 347.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 3838122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).