1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea

C18H22Cl2N4O3 — CID 129110347

IUPAC1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
SMILESCCOc1cccc(N(N)C(=O)N(C)N)c1COc1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C18H22Cl2N4O3/c1-4-26-16-7-5-6-15(24(22)18(25)23(3)21)12(16)10-27-17-9-13(19)11(2)8-14(17)20/h5-9H,4,10,21-22H2,1-3H3
InChIKeyRLBGNAIRNCGYMX-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.89
Rot. Bonds6

About 1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea

1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea (PubChem CID 129110347) has the molecular formula C18H22Cl2N4O3 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
PubChem CID129110347
Molecular FormulaC18H22Cl2N4O3
Molecular Weight413.31 g/mol
Exact Mass412.11
IUPAC Name1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
SMILESCCOc1cccc(N(N)C(=O)N(C)N)c1COc1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C18H22Cl2N4O3/c1-4-26-16-7-5-6-15(24(22)18(25)23(3)21)12(16)10-27-17-9-13(19)11(2)8-14(17)20/h5-9H,4,10,21-22H2,1-3H3
InChIKeyRLBGNAIRNCGYMX-UHFFFAOYSA-N
XLogP3.89
TPSA94.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 144597888
1,3-diamino-1-[2-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
1,3-diamino-1-[2-[[2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenoxy]methyl]-3-(difluoromethoxy)phenyl]-3-methylurea
CID 129144409
1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659566
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-[3-methoxy-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109994
N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-N-methylpropanamide
CID 129038967

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea (CID 129110347) is 1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea is CCOc1cccc(N(N)C(=O)N(C)N)c1COc1cc(Cl)c(C)cc1Cl.
What is the InChIKey of 1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea?
The InChIKey is RLBGNAIRNCGYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O3/c1-4-26-16-7-5-6-15(24(22)18(25)23(3)21)12(16)10-27-17-9-13(19)11(2)8-14(17)20/h5-9H,4,10,21-22H2,1-3H3.
What are the key properties of 1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea?
1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea has a molecular weight of 413.31 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea is sourced from PubChem (CID 129110347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).