1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol

C19H29N5O3 — CID 144659480

IUPAC1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol
SMILESCO.N.[H]/N=C(\C)c1ccc(OCc2ccccc2NC(=O)N(C)N)c(C)c1
InChIInChI=1S/C18H22N4O2.CH4O.H3N/c1-12-10-14(13(2)19)8-9-17(12)24-11-15-6-4-5-7-16(15)21-18(23)22(3)20;1-2;/h4-10,19H,11,20H2,1-3H3,(H,21,23);2H,1H3;1H3/b19-13+;;
InChIKeyDUMFDAVLUQZVDO-BWSKXRJVSA-N
MW375.47 g/mol
LogP3.07
Rot. Bonds5

About 1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol

1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol (PubChem CID 144659480) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol.

Molecular Properties

Compound Name1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol
PubChem CID144659480
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol
SMILESCO.N.[H]/N=C(\C)c1ccc(OCc2ccccc2NC(=O)N(C)N)c(C)c1
InChIInChI=1S/C18H22N4O2.CH4O.H3N/c1-12-10-14(13(2)19)8-9-17(12)24-11-15-6-4-5-7-16(15)21-18(23)22(3)20;1-2;/h4-10,19H,11,20H2,1-3H3,(H,21,23);2H,1H3;1H3/b19-13+;;
InChIKeyDUMFDAVLUQZVDO-BWSKXRJVSA-N
XLogP3.07
TPSA146.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol?
The IUPAC name of 1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol (CID 144659480) is 1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol.
What is the SMILES notation for 1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol?
The canonical SMILES for 1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol is CO.N.[H]/N=C(\C)c1ccc(OCc2ccccc2NC(=O)N(C)N)c(C)c1.
What is the InChIKey of 1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol?
The InChIKey is DUMFDAVLUQZVDO-BWSKXRJVSA-N. The full InChI is InChI=1S/C18H22N4O2.CH4O.H3N/c1-12-10-14(13(2)19)8-9-17(12)24-11-15-6-4-5-7-16(15)21-18(23)22(3)20;1-2;/h4-10,19H,11,20H2,1-3H3,(H,21,23);2H,1H3;1H3/b19-13+;;.
What are the key properties of 1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol?
1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol has a molecular weight of 375.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol is sourced from PubChem (CID 144659480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).