1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea

C23H29N5O3 — CID 122494829

IUPAC1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea
SMILESCOCOc1ccc(C)c(NC(=O)Nc2ccc(-n3cc(CCC(C)C)nn3)cc2)c1
InChIInChI=1S/C23H29N5O3/c1-16(2)5-7-19-14-28(27-26-19)20-10-8-18(9-11-20)24-23(29)25-22-13-21(31-15-30-4)12-6-17(22)3/h6,8-14,16H,5,7,15H2,1-4H3,(H2,24,25,29)
InChIKeyQCMZDSJZZFMMKU-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.79
Rot. Bonds9

About 1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea

1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea (PubChem CID 122494829) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea
PubChem CID122494829
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea
SMILESCOCOc1ccc(C)c(NC(=O)Nc2ccc(-n3cc(CCC(C)C)nn3)cc2)c1
InChIInChI=1S/C23H29N5O3/c1-16(2)5-7-19-14-28(27-26-19)20-10-8-18(9-11-20)24-23(29)25-22-13-21(31-15-30-4)12-6-17(22)3/h6,8-14,16H,5,7,15H2,1-4H3,(H2,24,25,29)
InChIKeyQCMZDSJZZFMMKU-UHFFFAOYSA-N
XLogP4.79
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
The IUPAC name of 1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea (CID 122494829) is 1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
The canonical SMILES for 1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea is COCOc1ccc(C)c(NC(=O)Nc2ccc(-n3cc(CCC(C)C)nn3)cc2)c1.
What is the InChIKey of 1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
The InChIKey is QCMZDSJZZFMMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-16(2)5-7-19-14-28(27-26-19)20-10-8-18(9-11-20)24-23(29)25-22-13-21(31-15-30-4)12-6-17(22)3/h6,8-14,16H,5,7,15H2,1-4H3,(H2,24,25,29).
What are the key properties of 1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea has a molecular weight of 423.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methoxymethoxy)-2-methylphenyl]-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea is sourced from PubChem (CID 122494829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).