1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea

C20H30N6O — CID 166311200

IUPAC1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCC(C)c1c(NC(=O)NCC2CCN(C)CC2)nnn1Cc1ccccc1
InChIInChI=1S/C20H30N6O/c1-15(2)18-19(23-24-26(18)14-17-7-5-4-6-8-17)22-20(27)21-13-16-9-11-25(3)12-10-16/h4-8,15-16H,9-14H2,1-3H3,(H2,21,22,27)
InChIKeyXHHLXDYVXAAQAP-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.91
Rot. Bonds6

About 1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea

1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea (PubChem CID 166311200) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea
PubChem CID166311200
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCC(C)c1c(NC(=O)NCC2CCN(C)CC2)nnn1Cc1ccccc1
InChIInChI=1S/C20H30N6O/c1-15(2)18-19(23-24-26(18)14-17-7-5-4-6-8-17)22-20(27)21-13-16-9-11-25(3)12-10-16/h4-8,15-16H,9-14H2,1-3H3,(H2,21,22,27)
InChIKeyXHHLXDYVXAAQAP-UHFFFAOYSA-N
XLogP2.91
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea (CID 166311200) is 1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea is CC(C)c1c(NC(=O)NCC2CCN(C)CC2)nnn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea?
The InChIKey is XHHLXDYVXAAQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-15(2)18-19(23-24-26(18)14-17-7-5-4-6-8-17)22-20(27)21-13-16-9-11-25(3)12-10-16/h4-8,15-16H,9-14H2,1-3H3,(H2,21,22,27).
What are the key properties of 1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea?
1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea has a molecular weight of 370.50 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-propan-2-yltriazol-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 166311200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).