1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea

C24H26N4O2 — CID 144772839

IUPAC1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea
SMILESCc1ccc(-c2ccc(OCc3c(NC(=O)NN)cccc3C3CC3)c(C)c2)cn1
InChIInChI=1S/C24H26N4O2/c1-15-12-18(19-7-6-16(2)26-13-19)10-11-23(15)30-14-21-20(17-8-9-17)4-3-5-22(21)27-24(29)28-25/h3-7,10-13,17H,8-9,14,25H2,1-2H3,(H2,27,28,29)
InChIKeyMTORQDSUJGUMFF-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.82
Rot. Bonds6

About 1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea

1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea (PubChem CID 144772839) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea
PubChem CID144772839
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea
SMILESCc1ccc(-c2ccc(OCc3c(NC(=O)NN)cccc3C3CC3)c(C)c2)cn1
InChIInChI=1S/C24H26N4O2/c1-15-12-18(19-7-6-16(2)26-13-19)10-11-23(15)30-14-21-20(17-8-9-17)4-3-5-22(21)27-24(29)28-25/h3-7,10-13,17H,8-9,14,25H2,1-2H3,(H2,27,28,29)
InChIKeyMTORQDSUJGUMFF-UHFFFAOYSA-N
XLogP4.82
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-cyclopropyl-2-[[4-(3-fluoro-2-pyridinyl)-2-methylphenoxy]methyl]-N-methylaniline
CID 144773248
1-amino-3-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]urea
CID 144785007
methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367539
ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367560
N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]propanethioamide
CID 129039138
methyl N-[3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethylphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]carbamate;bis(methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]carbamate)
CID 161276136
1-amino-3-[2-[(3,6-dimethyl-2-pyridinyl)oxymethyl]-3-methylphenyl]urea
CID 144784562
1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea
CID 129038805
1-[3-cyclopropyl-2-[[2-methyl-4-(4-methyl-1,3-thiazol-2-yl)phenoxy]methyl]phenyl]-1-phosphorosohydrazine
CID 144799725
N-[3-cyclopropyl-2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]phenyl]propanamide
CID 129038789
cyclopropyl-[4-[[2-cyclopropyl-6-(methylamino)phenyl]methoxy]-3-methylphenyl]methanone;1-ethenyl-1-methylhydrazine
CID 144659539
1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea
CID 144773041

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea?
The IUPAC name of 1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea (CID 144772839) is 1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea?
The canonical SMILES for 1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea is Cc1ccc(-c2ccc(OCc3c(NC(=O)NN)cccc3C3CC3)c(C)c2)cn1.
What is the InChIKey of 1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea?
The InChIKey is MTORQDSUJGUMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-15-12-18(19-7-6-16(2)26-13-19)10-11-23(15)30-14-21-20(17-8-9-17)4-3-5-22(21)27-24(29)28-25/h3-7,10-13,17H,8-9,14,25H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea?
1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea has a molecular weight of 402.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea is sourced from PubChem (CID 144772839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).