3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea

C18H25N5O2 — CID 91910794

IUPAC3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
SMILESCOc1ccc(CNC(=O)N(C)C2CCc3nnc(C)n3CC2)cc1
InChIInChI=1S/C18H25N5O2/c1-13-20-21-17-9-6-15(10-11-23(13)17)22(2)18(24)19-12-14-4-7-16(25-3)8-5-14/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,19,24)
InChIKeyUCRABTPIYWLWAJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.14
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea

3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea (PubChem CID 91910794) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
PubChem CID91910794
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
SMILESCOc1ccc(CNC(=O)N(C)C2CCc3nnc(C)n3CC2)cc1
InChIInChI=1S/C18H25N5O2/c1-13-20-21-17-9-6-15(10-11-23(13)17)22(2)18(24)19-12-14-4-7-16(25-3)8-5-14/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,19,24)
InChIKeyUCRABTPIYWLWAJ-UHFFFAOYSA-N
XLogP2.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea with MolForge

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Related Compounds

1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea
CID 91922741
1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 171487606
1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea
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[1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]ethyl] 2,2,2-trifluoroacetate
CID 175555404
N-cyclohexyl-2-[(4-methoxyphenyl)methylamino]-N-methylacetamide
CID 54837999
N-[(4-methoxyphenyl)methyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]propanamide
CID 110838996
formic acid;3-[[4-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
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1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea
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1,1-diethyl-3-[(4-methoxyphenyl)methyl]urea
CID 2988168
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 87045977
(3S)-N-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide
CID 92746448
(6S)-N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97075025

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea (CID 91910794) is 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea is COc1ccc(CNC(=O)N(C)C2CCc3nnc(C)n3CC2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The InChIKey is UCRABTPIYWLWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-20-21-17-9-6-15(10-11-23(13)17)22(2)18(24)19-12-14-4-7-16(25-3)8-5-14/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,19,24).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea has a molecular weight of 343.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea is sourced from PubChem (CID 91910794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).