1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea

C21H30N4O3 — CID 55678721

IUPAC1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea
SMILESCc1cccc(NC(=O)NCC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C21H30N4O3/c1-16-6-5-7-18(14-16)23-21(28)22-15-19(26)24-12-8-17(9-13-24)20(27)25-10-3-2-4-11-25/h5-7,14,17H,2-4,8-13,15H2,1H3,(H2,22,23,28)
InChIKeyXKUAQOVXGDKJNW-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.37
Rot. Bonds4

About 1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea

1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea (PubChem CID 55678721) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea
PubChem CID55678721
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea
SMILESCc1cccc(NC(=O)NCC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C21H30N4O3/c1-16-6-5-7-18(14-16)23-21(28)22-15-19(26)24-12-8-17(9-13-24)20(27)25-10-3-2-4-11-25/h5-7,14,17H,2-4,8-13,15H2,1H3,(H2,22,23,28)
InChIKeyXKUAQOVXGDKJNW-UHFFFAOYSA-N
XLogP2.37
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea (CID 55678721) is 1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea is Cc1cccc(NC(=O)NCC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea?
The InChIKey is XKUAQOVXGDKJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16-6-5-7-18(14-16)23-21(28)22-15-19(26)24-12-8-17(9-13-24)20(27)25-10-3-2-4-11-25/h5-7,14,17H,2-4,8-13,15H2,1H3,(H2,22,23,28).
What are the key properties of 1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea?
1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea has a molecular weight of 386.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea is sourced from PubChem (CID 55678721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).