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

C23H27N5O3 — CID 92900274

IUPAC(3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
SMILESC=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)C1
InChIInChI=1S/C23H27N5O3/c1-2-14-24-21(29)17-7-6-15-28(16-17)23(31)27-20-12-10-19(11-13-20)26-22(30)25-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-16H2,(H,24,29)(H,27,31)(H2,25,26,30)/t17-/m1/s1
InChIKeyLCCKLDJYNKMIQY-QGZVFWFLSA-N
MW421.50 g/mol
LogP3.88
Rot. Bonds6

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

(3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide (PubChem CID 92900274) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
PubChem CID92900274
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
SMILESC=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)C1
InChIInChI=1S/C23H27N5O3/c1-2-14-24-21(29)17-7-6-15-28(16-17)23(31)27-20-12-10-19(11-13-20)26-22(30)25-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-16H2,(H,24,29)(H,27,31)(H2,25,26,30)/t17-/m1/s1
InChIKeyLCCKLDJYNKMIQY-QGZVFWFLSA-N
XLogP3.88
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.88
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

3-N-ethyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50846126
(3R)-1-N-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 92900276
(3R)-3-N-butyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 92900294
(3S)-3-N-cyclopentyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 95116250
3-N-(2-anilino-2-oxoethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55991364
3-N-butyl-1-N-[3-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50845776
(3S)-1-(4-acetamidobenzoyl)-N-prop-2-enylpiperidine-3-carboxamide
CID 92728970
3-N-[2-(cycloheptylamino)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 119620174
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
(3S)-3-N-(4-fluorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9070375
(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 (3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide (CID 92900274) is (3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide is C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)C1.
What is the InChIKey of (3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The InChIKey is LCCKLDJYNKMIQY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-2-14-24-21(29)17-7-6-15-28(16-17)23(31)27-20-12-10-19(11-13-20)26-22(30)25-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-16H2,(H,24,29)(H,27,31)(H2,25,26,30)/t17-/m1/s1.
What are the key properties of (3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
(3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.88, 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-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 92900274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).