[[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea

C18H21N3O3 — CID 168532453

IUPAC[[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea
SMILESCOc1ccc(C=NNC(N)=O)cc1COc1cc(C)ccc1C
InChIInChI=1S/C18H21N3O3/c1-12-4-5-13(2)17(8-12)24-11-15-9-14(6-7-16(15)23-3)10-20-21-18(19)22/h4-10H,11H2,1-3H3,(H3,19,21,22)
InChIKeySLIPOCHPISGGSU-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.89
Rot. Bonds6

About [[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea

[[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea (PubChem CID 168532453) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea
PubChem CID168532453
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea
SMILESCOc1ccc(C=NNC(N)=O)cc1COc1cc(C)ccc1C
InChIInChI=1S/C18H21N3O3/c1-12-4-5-13(2)17(8-12)24-11-15-9-14(6-7-16(15)23-3)10-20-21-18(19)22/h4-10H,11H2,1-3H3,(H3,19,21,22)
InChIKeySLIPOCHPISGGSU-UHFFFAOYSA-N
XLogP2.89
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
[[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]urea
CID 168532425
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 900207
[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 5426340
[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168533097
[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 6894192
N-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 110509397
[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea
CID 168534737
[[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532771
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532579
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001

Frequently Asked Questions

What is the IUPAC name of [[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea?
The IUPAC name of [[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea (CID 168532453) is [[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea?
The canonical SMILES for [[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea is COc1ccc(C=NNC(N)=O)cc1COc1cc(C)ccc1C.
What is the InChIKey of [[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea?
The InChIKey is SLIPOCHPISGGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-4-5-13(2)17(8-12)24-11-15-9-14(6-7-16(15)23-3)10-20-21-18(19)22/h4-10H,11H2,1-3H3,(H3,19,21,22).
What are the key properties of [[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea?
[[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea has a molecular weight of 327.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 168532453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).