ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate

C18H26N4O3 — CID 151436603

IUPACethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(C)nn1)c1ccc(CN)c(CO)c1
InChIInChI=1S/C18H26N4O3/c1-3-25-18(24)9-14(6-7-17-11-22(2)21-20-17)13-4-5-15(10-19)16(8-13)12-23/h4-5,8,11,14,23H,3,6-7,9-10,12,19H2,1-2H3
InChIKeyPDQCXHMOLCFZJY-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.44
Rot. Bonds9

About ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate

ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate (PubChem CID 151436603) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate
PubChem CID151436603
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Nameethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(C)nn1)c1ccc(CN)c(CO)c1
InChIInChI=1S/C18H26N4O3/c1-3-25-18(24)9-14(6-7-17-11-22(2)21-20-17)13-4-5-15(10-19)16(8-13)12-23/h4-5,8,11,14,23H,3,6-7,9-10,12,19H2,1-2H3
InChIKeyPDQCXHMOLCFZJY-UHFFFAOYSA-N
XLogP1.44
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate?
The IUPAC name of ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate (CID 151436603) is ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate.
What is the SMILES notation for ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate?
The canonical SMILES for ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate is CCOC(=O)CC(CCc1cn(C)nn1)c1ccc(CN)c(CO)c1.
What is the InChIKey of ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate?
The InChIKey is PDQCXHMOLCFZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-3-25-18(24)9-14(6-7-17-11-22(2)21-20-17)13-4-5-15(10-19)16(8-13)12-23/h4-5,8,11,14,23H,3,6-7,9-10,12,19H2,1-2H3.
What are the key properties of ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate?
ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate has a molecular weight of 346.43 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate is sourced from PubChem (CID 151436603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).