1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea

C24H24N4O2 — CID 25133081

IUPAC1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C
InChIInChI=1S/C24H24N4O2/c1-3-12-26-24(30)27-22-15-21(7-4-17(22)2)23(29)28-13-10-20(11-14-28)19-8-5-18(16-25)6-9-19/h1,4-9,15,20H,10-14H2,2H3,(H2,26,27,30)
InChIKeyZDHXIVBGBMNZNW-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.64
Rot. Bonds4

About 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea (PubChem CID 25133081) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
PubChem CID25133081
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C
InChIInChI=1S/C24H24N4O2/c1-3-12-26-24(30)27-22-15-21(7-4-17(22)2)23(29)28-13-10-20(11-14-28)19-8-5-18(16-25)6-9-19/h1,4-9,15,20H,10-14H2,2H3,(H2,26,27,30)
InChIKeyZDHXIVBGBMNZNW-UHFFFAOYSA-N
XLogP3.64
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68955621
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea
CID 25129333
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-3-methylbutanamide
CID 91449961
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide
CID 25107185
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-ethylphenyl]-3-(oxetan-3-yl)urea;1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(oxetan-3-yl)urea
CID 69168935
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
CID 76593362
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 25107444
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-(2-hydroxyethylamino)pyridine-4-carboxamide
CID 69168018
N-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]cyclopropanecarboxamide
CID 89273037

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea (CID 25133081) is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea is C#CCNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C.
What is the InChIKey of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea?
The InChIKey is ZDHXIVBGBMNZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-3-12-26-24(30)27-22-15-21(7-4-17(22)2)23(29)28-13-10-20(11-14-28)19-8-5-18(16-25)6-9-19/h1,4-9,15,20H,10-14H2,2H3,(H2,26,27,30).
What are the key properties of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea?
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea has a molecular weight of 400.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea is sourced from PubChem (CID 25133081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).