1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea

C25H32N6O2 — CID 151708851

IUPAC1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCCC4)ccc3CN)cc2)nn1
InChIInChI=1S/C25H32N6O2/c1-2-3-6-20-17-31(30-29-20)21-12-10-19(11-13-21)27-25(32)28-24-15-23(14-9-18(24)16-26)33-22-7-4-5-8-22/h9-15,17,22H,2-8,16,26H2,1H3,(H2,27,28,32)
InChIKeyRGDBNIPGWITLIY-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.03
Rot. Bonds9

About 1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea

1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea (PubChem CID 151708851) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea
PubChem CID151708851
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCCC4)ccc3CN)cc2)nn1
InChIInChI=1S/C25H32N6O2/c1-2-3-6-20-17-31(30-29-20)21-12-10-19(11-13-21)27-25(32)28-24-15-23(14-9-18(24)16-26)33-22-7-4-5-8-22/h9-15,17,22H,2-8,16,26H2,1H3,(H2,27,28,32)
InChIKeyRGDBNIPGWITLIY-UHFFFAOYSA-N
XLogP5.03
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea (CID 151708851) is 1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea is CCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCCC4)ccc3CN)cc2)nn1.
What is the InChIKey of 1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea?
The InChIKey is RGDBNIPGWITLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-2-3-6-20-17-31(30-29-20)21-12-10-19(11-13-21)27-25(32)28-24-15-23(14-9-18(24)16-26)33-22-7-4-5-8-22/h9-15,17,22H,2-8,16,26H2,1H3,(H2,27,28,32).
What are the key properties of 1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea?
1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea has a molecular weight of 448.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-cyclopentyloxyphenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea is sourced from PubChem (CID 151708851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).