1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide

C23H29N5O2 — CID 50842297

IUPAC1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCNC(=O)C1CCN(c2ncccc2NC(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H29N5O2/c1-4-11-25-22(29)18-9-13-28(14-10-18)21-20(6-5-12-24-21)27-23(30)26-19-8-7-16(2)17(3)15-19/h4-8,12,15,18H,1,9-11,13-14H2,2-3H3,(H,25,29)(H2,26,27,30)
InChIKeyYUNWOBPOEAIJLY-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.86
Rot. Bonds6

About 1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide

1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide (PubChem CID 50842297) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide
PubChem CID50842297
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCNC(=O)C1CCN(c2ncccc2NC(=O)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H29N5O2/c1-4-11-25-22(29)18-9-13-28(14-10-18)21-20(6-5-12-24-21)27-23(30)26-19-8-7-16(2)17(3)15-19/h4-8,12,15,18H,1,9-11,13-14H2,2-3H3,(H,25,29)(H2,26,27,30)
InChIKeyYUNWOBPOEAIJLY-UHFFFAOYSA-N
XLogP3.86
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide (CID 50842297) is 1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide is C=CCNC(=O)C1CCN(c2ncccc2NC(=O)Nc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide?
The InChIKey is YUNWOBPOEAIJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-4-11-25-22(29)18-9-13-28(14-10-18)21-20(6-5-12-24-21)27-23(30)26-19-8-7-16(2)17(3)15-19/h4-8,12,15,18H,1,9-11,13-14H2,2-3H3,(H,25,29)(H2,26,27,30).
What are the key properties of 1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide?
1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]-N-prop-2-enylpiperidine-4-carboxamide is sourced from PubChem (CID 50842297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).