1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea

C26H29N5O3 — CID 76593362

IUPAC1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC1CCC(=O)NC1
InChIInChI=1S/C26H29N5O3/c1-17-2-5-21(14-23(17)30-26(34)29-22-8-9-24(32)28-16-22)25(33)31-12-10-20(11-13-31)19-6-3-18(15-27)4-7-19/h2-7,14,20,22H,8-13,16H2,1H3,(H,28,32)(H2,29,30,34)
InChIKeyLDOHKDXLDPHCAV-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.29
Rot. Bonds4

About 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea (PubChem CID 76593362) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
PubChem CID76593362
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC1CCC(=O)NC1
InChIInChI=1S/C26H29N5O3/c1-17-2-5-21(14-23(17)30-26(34)29-22-8-9-24(32)28-16-22)25(33)31-12-10-20(11-13-31)19-6-3-18(15-27)4-7-19/h2-7,14,20,22H,8-13,16H2,1H3,(H,28,32)(H2,29,30,34)
InChIKeyLDOHKDXLDPHCAV-UHFFFAOYSA-N
XLogP3.29
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-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-prop-2-ynylurea
CID 25133081
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63663220
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
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-(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]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
CID 69166817

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea?
The IUPAC name of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea (CID 76593362) is 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea.
What is the SMILES notation for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea?
The canonical SMILES for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC1CCC(=O)NC1.
What is the InChIKey of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea?
The InChIKey is LDOHKDXLDPHCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-17-2-5-21(14-23(17)30-26(34)29-22-8-9-24(32)28-16-22)25(33)31-12-10-20(11-13-31)19-6-3-18(15-27)4-7-19/h2-7,14,20,22H,8-13,16H2,1H3,(H,28,32)(H2,29,30,34).
What are the key properties of 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea?
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea has a molecular weight of 459.55 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea is sourced from PubChem (CID 76593362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).