[[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea

C14H21N3O2 — CID 168531973

IUPAC[[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea
SMILESCc1ccc(OCCC(C)C)c(C=NNC(N)=O)c1
InChIInChI=1S/C14H21N3O2/c1-10(2)6-7-19-13-5-4-11(3)8-12(13)9-16-17-14(15)18/h4-5,8-10H,6-7H2,1-3H3,(H3,15,17,18)
InChIKeyXPHGMXIXPRBNLZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.42
Rot. Bonds6

About [[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea

[[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea (PubChem CID 168531973) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea
PubChem CID168531973
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name[[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea
SMILESCc1ccc(OCCC(C)C)c(C=NNC(N)=O)c1
InChIInChI=1S/C14H21N3O2/c1-10(2)6-7-19-13-5-4-11(3)8-12(13)9-16-17-14(15)18/h4-5,8-10H,6-7H2,1-3H3,(H3,15,17,18)
InChIKeyXPHGMXIXPRBNLZ-UHFFFAOYSA-N
XLogP2.42
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 168531957
[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 2588719
[(Z)-[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 6054601
[(Z)-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 5347891
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]urea
CID 5426098
[[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3614918
[(Z)-(2,4-dipropoxyphenyl)methylideneamino]urea
CID 7681958
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
[[5-chloro-2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3559416
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 9074141

Frequently Asked Questions

What is the IUPAC name of [[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea (CID 168531973) is [[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea is Cc1ccc(OCCC(C)C)c(C=NNC(N)=O)c1.
What is the InChIKey of [[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea?
The InChIKey is XPHGMXIXPRBNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(2)6-7-19-13-5-4-11(3)8-12(13)9-16-17-14(15)18/h4-5,8-10H,6-7H2,1-3H3,(H3,15,17,18).
What are the key properties of [[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea?
[[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea has a molecular weight of 263.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 168531973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).