1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea

C21H27N5O3 — CID 129109811

IUPAC1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)N)c1COc1ccc(N2NCC=C2C)cc1C
InChIInChI=1S/C21H27N5O3/c1-14-12-16(26-15(2)10-11-23-26)8-9-19(14)29-13-17-18(24-21(27)25(3)22)6-5-7-20(17)28-4/h5-10,12,23H,11,13,22H2,1-4H3,(H,24,27)
InChIKeyBKHOHHJFOZNREP-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.15
Rot. Bonds6

About 1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea

1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea (PubChem CID 129109811) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea
PubChem CID129109811
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)N)c1COc1ccc(N2NCC=C2C)cc1C
InChIInChI=1S/C21H27N5O3/c1-14-12-16(26-15(2)10-11-23-26)8-9-19(14)29-13-17-18(24-21(27)25(3)22)6-5-7-20(17)28-4/h5-10,12,23H,11,13,22H2,1-4H3,(H,24,27)
InChIKeyBKHOHHJFOZNREP-UHFFFAOYSA-N
XLogP3.15
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-amino-3-[3-methoxy-2-[[2-methyl-4-(4-methylpyrazol-1-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 129109863
1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea
CID 129110080
1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea
CID 129109909
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea
CID 144597668
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane
CID 144597667
1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
CID 129110314
N-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]propanamide
CID 126587753
1-diazenyl-1-methyl-3-[3-methyl-2-[[2-methyl-4-(triazol-2-yl)phenoxy]methyl]phenyl]urea
CID 162095536
1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea
CID 144659552
1-[4-[[2-[amino(methyl)amino]-6-methoxyphenyl]methoxy]-3-methylphenyl]ethanone
CID 129110007
3-methoxy-N-methyl-2-[(2-methylphenoxy)methyl]aniline
CID 144738896
1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol
CID 144659480

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea (CID 129109811) is 1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea is COc1cccc(NC(=O)N(C)N)c1COc1ccc(N2NCC=C2C)cc1C.
What is the InChIKey of 1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea?
The InChIKey is BKHOHHJFOZNREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-12-16(26-15(2)10-11-23-26)8-9-19(14)29-13-17-18(24-21(27)25(3)22)6-5-7-20(17)28-4/h5-10,12,23H,11,13,22H2,1-4H3,(H,24,27).
What are the key properties of 1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea?
1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea has a molecular weight of 397.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea is sourced from PubChem (CID 129109811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).