(3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide

C24H31N5O3 — CID 95116232

IUPAC(3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC[C@H](C(=O)NC(C)C)C3)cc2)cc1
InChIInChI=1S/C24H31N5O3/c1-16(2)25-22(30)18-5-4-14-29(15-18)24(32)28-21-12-10-20(11-13-21)27-23(31)26-19-8-6-17(3)7-9-19/h6-13,16,18H,4-5,14-15H2,1-3H3,(H,25,30)(H,28,32)(H2,26,27,31)/t18-/m0/s1
InChIKeyJLVSTIIUSQVTJL-SFHVURJKSA-N
MW437.54 g/mol
LogP4.41
Rot. Bonds5

About (3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide

(3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide (PubChem CID 95116232) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide
PubChem CID95116232
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC[C@H](C(=O)NC(C)C)C3)cc2)cc1
InChIInChI=1S/C24H31N5O3/c1-16(2)25-22(30)18-5-4-14-29(15-18)24(32)28-21-12-10-20(11-13-21)27-23(31)26-19-8-6-17(3)7-9-19/h6-13,16,18H,4-5,14-15H2,1-3H3,(H,25,30)(H,28,32)(H2,26,27,31)/t18-/m0/s1
InChIKeyJLVSTIIUSQVTJL-SFHVURJKSA-N
XLogP4.41
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
(3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 95116201
(3R)-3-N-[(2S)-butan-2-yl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 95116187
N-(4-methylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 42959912
(3S)-3-N-[(2R)-butan-2-yl]-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 7435345
(3S)-1-N,1-N-dimethyl-3-N-(4-methylphenyl)piperidine-1,3-dicarboxamide
CID 94161128
3-N-(5-methylhexan-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24659153
N-(4-methylphenyl)-3-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxamide
CID 47087366
1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-ethylpiperidine-1,3-dicarboxamide
CID 50845712
3-N-ethyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50846126
3-N-phenyl-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 42928143
(3S)-1-N-phenyl-3-N-[(1S)-1-(4-phenylphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 41073570

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide (CID 95116232) is (3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide is Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC[C@H](C(=O)NC(C)C)C3)cc2)cc1.
What is the InChIKey of (3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide?
The InChIKey is JLVSTIIUSQVTJL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16(2)25-22(30)18-5-4-14-29(15-18)24(32)28-21-12-10-20(11-13-21)27-23(31)26-19-8-6-17(3)7-9-19/h6-13,16,18H,4-5,14-15H2,1-3H3,(H,25,30)(H,28,32)(H2,26,27,31)/t18-/m0/s1.
What are the key properties of (3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide?
(3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 95116232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).