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

C49H54N8O6 — CID 69168935

IUPAC1-[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
SMILESCCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC1COC1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC1COC1
InChIInChI=1S/C25H28N4O3.C24H26N4O3/c1-2-18-7-8-21(13-23(18)28-25(31)27-22-15-32-16-22)24(30)29-11-9-20(10-12-29)19-5-3-17(14-26)4-6-19;1-16-2-5-20(12-22(16)27-24(30)26-21-14-31-15-21)23(29)28-10-8-19(9-11-28)18-6-3-17(13-25)4-7-18/h3-8,13,20,22H,2,9-12,15-16H2,1H3,(H2,27,28,31);2-7,12,19,21H,8-11,14-15H2,1H3,(H2,26,27,30)
InChIKeyDIDSVHWTVRDWCN-UHFFFAOYSA-N
MW851.02 g/mol
LogP7.07
Rot. Bonds9

About 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

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 (PubChem CID 69168935) has the molecular formula C49H54N8O6 and a molecular weight of 851.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID69168935
Molecular FormulaC49H54N8O6
Molecular Weight851.02 g/mol
Exact Mass850.42
IUPAC Name1-[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
SMILESCCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC1COC1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC1COC1
InChIInChI=1S/C25H28N4O3.C24H26N4O3/c1-2-18-7-8-21(13-23(18)28-25(31)27-22-15-32-16-22)24(30)29-11-9-20(10-12-29)19-5-3-17(14-26)4-6-19;1-16-2-5-20(12-22(16)27-24(30)26-21-14-31-15-21)23(29)28-10-8-19(9-11-28)18-6-3-17(13-25)4-7-18/h3-8,13,20,22H,2,9-12,15-16H2,1H3,(H2,27,28,31);2-7,12,19,21H,8-11,14-15H2,1H3,(H2,26,27,30)
InChIKeyDIDSVHWTVRDWCN-UHFFFAOYSA-N
XLogP7.07
TPSA188.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.02
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea
CID 25129333
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
CID 76593362
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
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]cyclopentanecarboxamide
CID 25107001
1-[5-[4-(5-cyano-2-pyridinyl)piperidine-1-carbonyl]-2-methylphenyl]-3-cyclopentylurea
CID 70872700
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]-4-methoxycyclohexane-1-carboxamide
CID 25107185
5-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 69165329
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-(2-hydroxyethylamino)pyridine-4-carboxamide
CID 69168018

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC1COC1.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC1COC1.
What is the InChIKey of 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?
The InChIKey is DIDSVHWTVRDWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3.C24H26N4O3/c1-2-18-7-8-21(13-23(18)28-25(31)27-22-15-32-16-22)24(30)29-11-9-20(10-12-29)19-5-3-17(14-26)4-6-19;1-16-2-5-20(12-22(16)27-24(30)26-21-14-31-15-21)23(29)28-10-8-19(9-11-28)18-6-3-17(13-25)4-7-18/h3-8,13,20,22H,2,9-12,15-16H2,1H3,(H2,27,28,31);2-7,12,19,21H,8-11,14-15H2,1H3,(H2,26,27,30).
What are the key properties of 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?
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 has a molecular weight of 851.02 g/mol, XLogP of 7.07, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69168935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).