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

C22H28N6O3 — CID 174932569

IUPAC1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OCOC)ccc3CN)cc2)nn1
InChIInChI=1S/C22H28N6O3/c1-3-4-5-18-14-28(27-26-18)19-9-7-17(8-10-19)24-22(29)25-21-12-20(31-15-30-2)11-6-16(21)13-23/h6-12,14H,3-5,13,15,23H2,1-2H3,(H2,24,25,29)
InChIKeyQUTYJHAXZJYXTI-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.70
Rot. Bonds10

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

1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea (PubChem CID 174932569) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea
PubChem CID174932569
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cc(OCOC)ccc3CN)cc2)nn1
InChIInChI=1S/C22H28N6O3/c1-3-4-5-18-14-28(27-26-18)19-9-7-17(8-10-19)24-22(29)25-21-12-20(31-15-30-2)11-6-16(21)13-23/h6-12,14H,3-5,13,15,23H2,1-2H3,(H2,24,25,29)
InChIKeyQUTYJHAXZJYXTI-UHFFFAOYSA-N
XLogP3.70
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea (CID 174932569) is 1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea is CCCCc1cn(-c2ccc(NC(=O)Nc3cc(OCOC)ccc3CN)cc2)nn1.
What is the InChIKey of 1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea?
The InChIKey is QUTYJHAXZJYXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-3-4-5-18-14-28(27-26-18)19-9-7-17(8-10-19)24-22(29)25-21-12-20(31-15-30-2)11-6-16(21)13-23/h6-12,14H,3-5,13,15,23H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea?
1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea has a molecular weight of 424.51 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-(methoxymethoxy)phenyl]-3-[4-(4-butyltriazol-1-yl)phenyl]urea is sourced from PubChem (CID 174932569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).