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

C24H32N6O3 — CID 144597778

IUPAC1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea
SMILESCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(-c2ccnn2CC(C)C)cc1C
InChIInChI=1S/C24H32N6O3/c1-16(2)14-29-20(11-12-27-29)18-9-10-22(17(3)13-18)33-15-19-21(7-6-8-23(19)32-5)30(26)24(31)28(4)25/h6-13,16H,14-15,25-26H2,1-5H3
InChIKeyZQIDCRMEVALWCI-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.71
Rot. Bonds8

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

1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea (PubChem CID 144597778) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea
PubChem CID144597778
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea
SMILESCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(-c2ccnn2CC(C)C)cc1C
InChIInChI=1S/C24H32N6O3/c1-16(2)14-29-20(11-12-27-29)18-9-10-22(17(3)13-18)33-15-19-21(7-6-8-23(19)32-5)30(26)24(31)28(4)25/h6-13,16H,14-15,25-26H2,1-5H3
InChIKeyZQIDCRMEVALWCI-UHFFFAOYSA-N
XLogP3.71
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109994
3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline
CID 129109868
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
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-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-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea
CID 129109978
1,3-diamino-1-[2-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
1-[2-[[4-(4-fluorophenyl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-phosphorosohydrazine
CID 144784943
1-[4-[[2-[amino(methyl)amino]-6-methoxyphenyl]methoxy]-3-methylphenyl]ethanone
CID 129110007
1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129110347
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
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-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea (CID 144597778) is 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea is COc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(-c2ccnn2CC(C)C)cc1C.
What is the InChIKey of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea?
The InChIKey is ZQIDCRMEVALWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-16(2)14-29-20(11-12-27-29)18-9-10-22(17(3)13-18)33-15-19-21(7-6-8-23(19)32-5)30(26)24(31)28(4)25/h6-13,16H,14-15,25-26H2,1-5H3.
What are the key properties of 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea?
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea has a molecular weight of 452.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea is sourced from PubChem (CID 144597778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).