[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea

C14H21N3O3 — CID 2588719

IUPAC[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1OCCC(C)C
InChIInChI=1S/C14H21N3O3/c1-10(2)6-7-20-12-5-4-11(8-13(12)19-3)9-16-17-14(15)18/h4-5,8-10H,6-7H2,1-3H3,(H3,15,17,18)
InChIKeyHUXFXXAZCDMOQO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.12
Rot. Bonds7

About [[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea

[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea (PubChem CID 2588719) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
PubChem CID2588719
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1OCCC(C)C
InChIInChI=1S/C14H21N3O3/c1-10(2)6-7-20-12-5-4-11(8-13(12)19-3)9-16-17-14(15)18/h4-5,8-10H,6-7H2,1-3H3,(H3,15,17,18)
InChIKeyHUXFXXAZCDMOQO-UHFFFAOYSA-N
XLogP2.12
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.12
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

N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 9074141
[[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 168531957
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 8981647
propan-2-yl 2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 168533376
3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 16556056
[[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 168531973
[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8883525

Frequently Asked Questions

What is the IUPAC name of [[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea (CID 2588719) is [[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea is COc1cc(C=NNC(N)=O)ccc1OCCC(C)C.
What is the InChIKey of [[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea?
The InChIKey is HUXFXXAZCDMOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)6-7-20-12-5-4-11(8-13(12)19-3)9-16-17-14(15)18/h4-5,8-10H,6-7H2,1-3H3,(H3,15,17,18).
What are the key properties of [[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea?
[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea has a molecular weight of 279.34 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 2588719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).