(3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide

C25H31N5O3 — CID 92900276

IUPAC(3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
SMILESC=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)cc3C)cc2)C1
InChIInChI=1S/C25H31N5O3/c1-4-13-26-23(31)19-6-5-14-30(16-19)25(33)28-21-10-8-20(9-11-21)27-24(32)29-22-12-7-17(2)15-18(22)3/h4,7-12,15,19H,1,5-6,13-14,16H2,2-3H3,(H,26,31)(H,28,33)(H2,27,29,32)/t19-/m1/s1
InChIKeySBMWTYJMKDULGG-LJQANCHMSA-N
MW449.56 g/mol
LogP4.49
Rot. Bonds6

About (3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide

(3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide (PubChem CID 92900276) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
PubChem CID92900276
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
SMILESC=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)cc3C)cc2)C1
InChIInChI=1S/C25H31N5O3/c1-4-13-26-23(31)19-6-5-14-30(16-19)25(33)28-21-10-8-20(9-11-21)27-24(32)29-22-12-7-17(2)15-18(22)3/h4,7-12,15,19H,1,5-6,13-14,16H2,2-3H3,(H,26,31)(H,28,33)(H2,27,29,32)/t19-/m1/s1
InChIKeySBMWTYJMKDULGG-LJQANCHMSA-N
XLogP4.49
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-ethylpiperidine-1,3-dicarboxamide
CID 50845712
(3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 92900274
(3S)-1-N-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 95116232
(3S)-1-(4-acetamidobenzoyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 92728970
3-N-ethyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50846126
(3R)-3-N-ethyl-1-N-[4-[(4-ethylphenyl)carbamoylamino]phenyl]piperidine-1,3-dicarboxamide
CID 95116259
1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 46387326
(3S)-1-[3-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 92729647
(3S)-1-[4-(propanoylamino)benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 92728966
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
(3R)-3-N-butyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 92900294
1-[4-(butanoylamino)benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 50827451

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide (CID 92900276) is (3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide is C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)cc3C)cc2)C1.
What is the InChIKey of (3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The InChIKey is SBMWTYJMKDULGG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-4-13-26-23(31)19-6-5-14-30(16-19)25(33)28-21-10-8-20(9-11-21)27-24(32)29-22-12-7-17(2)15-18(22)3/h4,7-12,15,19H,1,5-6,13-14,16H2,2-3H3,(H,26,31)(H,28,33)(H2,27,29,32)/t19-/m1/s1.
What are the key properties of (3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
(3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide has a molecular weight of 449.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 92900276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).