1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea

C20H31N3O2 — CID 95217348

IUPAC1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea
SMILESCc1ccc(NC(=O)NCC[C@@H]2CCCN(C3CCOCC3)C2)cc1
InChIInChI=1S/C20H31N3O2/c1-16-4-6-18(7-5-16)22-20(24)21-11-8-17-3-2-12-23(15-17)19-9-13-25-14-10-19/h4-7,17,19H,2-3,8-15H2,1H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyCSDLOVCMCZAXLU-KRWDZBQOSA-N
MW345.49 g/mol
LogP3.40
Rot. Bonds5

About 1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea

1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea (PubChem CID 95217348) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea
PubChem CID95217348
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea
SMILESCc1ccc(NC(=O)NCC[C@@H]2CCCN(C3CCOCC3)C2)cc1
InChIInChI=1S/C20H31N3O2/c1-16-4-6-18(7-5-16)22-20(24)21-11-8-17-3-2-12-23(15-17)19-9-13-25-14-10-19/h4-7,17,19H,2-3,8-15H2,1H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyCSDLOVCMCZAXLU-KRWDZBQOSA-N
XLogP3.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea (CID 95217348) is 1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea is Cc1ccc(NC(=O)NCC[C@@H]2CCCN(C3CCOCC3)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea?
The InChIKey is CSDLOVCMCZAXLU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16-4-6-18(7-5-16)22-20(24)21-11-8-17-3-2-12-23(15-17)19-9-13-25-14-10-19/h4-7,17,19H,2-3,8-15H2,1H3,(H2,21,22,24)/t17-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea?
1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea has a molecular weight of 345.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]ethyl]urea is sourced from PubChem (CID 95217348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).