1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea

C17H21ClN4O4 — CID 144597888

IUPAC1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
SMILESCCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(O)cc1Cl
InChIInChI=1S/C17H21ClN4O4/c1-3-25-15-6-4-5-14(22(20)17(24)21(2)19)12(15)10-26-16-8-7-11(23)9-13(16)18/h4-9,23H,3,10,19-20H2,1-2H3
InChIKeyFCJWIQAYPDNWCS-UHFFFAOYSA-N
MW380.83 g/mol
LogP2.63
Rot. Bonds6

About 1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea

1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea (PubChem CID 144597888) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
PubChem CID144597888
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Name1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
SMILESCCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(O)cc1Cl
InChIInChI=1S/C17H21ClN4O4/c1-3-25-15-6-4-5-14(22(20)17(24)21(2)19)12(15)10-26-16-8-7-11(23)9-13(16)18/h4-9,23H,3,10,19-20H2,1-2H3
InChIKeyFCJWIQAYPDNWCS-UHFFFAOYSA-N
XLogP2.63
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.63
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

1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129110347
1,3-diamino-1-[2-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659566
1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea
CID 144597871
1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659368
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-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547881
2-(3-chloro-4-ethoxyphenyl)-N-methylacetohydrazide
CID 116844806
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

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea (CID 144597888) is 1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea is CCOc1cccc(N(N)C(=O)N(C)N)c1COc1ccc(O)cc1Cl.
What is the InChIKey of 1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea?
The InChIKey is FCJWIQAYPDNWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-3-25-15-6-4-5-14(22(20)17(24)21(2)19)12(15)10-26-16-8-7-11(23)9-13(16)18/h4-9,23H,3,10,19-20H2,1-2H3.
What are the key properties of 1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea?
1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea has a molecular weight of 380.83 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea is sourced from PubChem (CID 144597888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).