1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea

C21H28N4O4 — CID 129109890

IUPAC1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
SMILESCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(C(=O)C(C)C)cc1C
InChIInChI=1S/C21H28N4O4/c1-13(2)20(26)15-9-10-18(14(3)11-15)29-12-16-17(7-6-8-19(16)28-5)25(23)21(27)24(4)22/h6-11,13H,12,22-23H2,1-5H3
InChIKeyCNFLJPSSQBOIRY-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.03
Rot. Bonds7

About 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea

1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea (PubChem CID 129109890) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
PubChem CID129109890
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
SMILESCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(C(=O)C(C)C)cc1C
InChIInChI=1S/C21H28N4O4/c1-13(2)20(26)15-9-10-18(14(3)11-15)29-12-16-17(7-6-8-19(16)28-5)25(23)21(27)24(4)22/h6-11,13H,12,22-23H2,1-5H3
InChIKeyCNFLJPSSQBOIRY-UHFFFAOYSA-N
XLogP3.03
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[[2-[amino(methyl)amino]-6-methoxyphenyl]methoxy]-3-methylphenyl]ethanone
CID 129110007
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109994
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea
CID 144597778
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109733
1,3-diamino-1-[2-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
formohydrazide;1-[3-methoxy-2-[(2-methyl-4-prop-1-en-2-ylphenoxy)methyl]phenyl]-1-methylhydrazine
CID 144784769
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]phenyl]urea
CID 146649661
1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129110347
1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene
CID 144598000
1-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]ethanone
CID 134300722
1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 144597888

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea (CID 129109890) is 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea is COc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(C(=O)C(C)C)cc1C.
What is the InChIKey of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea?
The InChIKey is CNFLJPSSQBOIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13(2)20(26)15-9-10-18(14(3)11-15)29-12-16-17(7-6-8-19(16)28-5)25(23)21(27)24(4)22/h6-11,13H,12,22-23H2,1-5H3.
What are the key properties of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea has a molecular weight of 400.48 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea is sourced from PubChem (CID 129109890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).