3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide

C24H31N5O3 — CID 50845776

IUPAC3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)C1
InChIInChI=1S/C24H31N5O3/c1-2-3-14-25-22(30)18-9-8-15-29(17-18)24(32)28-21-13-7-12-20(16-21)27-23(31)26-19-10-5-4-6-11-19/h4-7,10-13,16,18H,2-3,8-9,14-15,17H2,1H3,(H,25,30)(H,28,32)(H2,26,27,31)
InChIKeyDJCLLZZJNWVMRS-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.49
Rot. Bonds7

About 3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide

3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide (PubChem CID 50845776) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
PubChem CID50845776
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)C1
InChIInChI=1S/C24H31N5O3/c1-2-3-14-25-22(30)18-9-8-15-29(17-18)24(32)28-21-13-7-12-20(16-21)27-23(31)26-19-10-5-4-6-11-19/h4-7,10-13,16,18H,2-3,8-9,14-15,17H2,1H3,(H,25,30)(H,28,32)(H2,26,27,31)
InChIKeyDJCLLZZJNWVMRS-UHFFFAOYSA-N
XLogP4.49
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-N-butyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 92900294
3-N-ethyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50846126
3-N-[3-(methylamino)propyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 119431536
3-N-(3-cyclohexyloxypropyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 51239700
(3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 92900274
3-N-[2-(cycloheptylamino)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 119620174
(3S)-1-N-(3-propoxyphenyl)-3-N-propylpiperidine-1,3-dicarboxamide
CID 94396027
3-N-(2-anilino-2-oxoethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55991364
(3R)-3-N-[2-(4-ethoxyphenoxy)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 8530719
3-N-[2-(methylamino)ethyl]-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide;hydrochloride
CID 119501337
(3S)-N-butyl-1-[3-[(4-chlorobenzoyl)amino]benzoyl]piperidine-3-carboxamide
CID 92733913
(3R)-3-N-ethyl-1-N-[4-[(4-ethylphenyl)carbamoylamino]phenyl]piperidine-1,3-dicarboxamide
CID 95116259

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
The IUPAC name of 3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide (CID 50845776) is 3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide is CCCCNC(=O)C1CCCN(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)C1.
What is the InChIKey of 3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
The InChIKey is DJCLLZZJNWVMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-2-3-14-25-22(30)18-9-8-15-29(17-18)24(32)28-21-13-7-12-20(16-21)27-23(31)26-19-10-5-4-6-11-19/h4-7,10-13,16,18H,2-3,8-9,14-15,17H2,1H3,(H,25,30)(H,28,32)(H2,26,27,31).
What are the key properties of 3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 50845776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).