1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea

C20H31ClN4O — CID 112824885

IUPAC1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
SMILESCC(C)N1CCC(NC(=O)Nc2cc(Cl)ccc2N2CCCCC2)CC1
InChIInChI=1S/C20H31ClN4O/c1-15(2)24-12-8-17(9-13-24)22-20(26)23-18-14-16(21)6-7-19(18)25-10-4-3-5-11-25/h6-7,14-15,17H,3-5,8-13H2,1-2H3,(H2,22,23,26)
InChIKeyUBTIXQPGJMFVQQ-UHFFFAOYSA-N
MW378.95 g/mol
LogP4.32
Rot. Bonds4

About 1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea

1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea (PubChem CID 112824885) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
PubChem CID112824885
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
SMILESCC(C)N1CCC(NC(=O)Nc2cc(Cl)ccc2N2CCCCC2)CC1
InChIInChI=1S/C20H31ClN4O/c1-15(2)24-12-8-17(9-13-24)22-20(26)23-18-14-16(21)6-7-19(18)25-10-4-3-5-11-25/h6-7,14-15,17H,3-5,8-13H2,1-2H3,(H2,22,23,26)
InChIKeyUBTIXQPGJMFVQQ-UHFFFAOYSA-N
XLogP4.32
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea (CID 112824885) is 1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea is CC(C)N1CCC(NC(=O)Nc2cc(Cl)ccc2N2CCCCC2)CC1.
What is the InChIKey of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea?
The InChIKey is UBTIXQPGJMFVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-15(2)24-12-8-17(9-13-24)22-20(26)23-18-14-16(21)6-7-19(18)25-10-4-3-5-11-25/h6-7,14-15,17H,3-5,8-13H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea?
1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea has a molecular weight of 378.95 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 112824885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).