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

C14H21N3O2 — CID 168531957

IUPAC[[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea
SMILESCc1cc(C=NNC(N)=O)ccc1OCCC(C)C
InChIInChI=1S/C14H21N3O2/c1-10(2)6-7-19-13-5-4-12(8-11(13)3)9-16-17-14(15)18/h4-5,8-10H,6-7H2,1-3H3,(H3,15,17,18)
InChIKeyFSVCRZILUBVHAS-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.42
Rot. Bonds6

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

[[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea (PubChem CID 168531957) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea
PubChem CID168531957
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name[[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea
SMILESCc1cc(C=NNC(N)=O)ccc1OCCC(C)C
InChIInChI=1S/C14H21N3O2/c1-10(2)6-7-19-13-5-4-12(8-11(13)3)9-16-17-14(15)18/h4-5,8-10H,6-7H2,1-3H3,(H3,15,17,18)
InChIKeyFSVCRZILUBVHAS-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-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 2588719
[[5-methyl-2-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 168531973
N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 9074141
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]urea
CID 110540127
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 8981647
[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]urea
CID 7832387
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[(4-propan-2-yloxy-3-prop-2-enylphenyl)methylideneamino]urea
CID 168532903
[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]urea
CID 112538734
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766

Frequently Asked Questions

What is the IUPAC name of [[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea (CID 168531957) is [[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea is Cc1cc(C=NNC(N)=O)ccc1OCCC(C)C.
What is the InChIKey of [[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea?
The InChIKey is FSVCRZILUBVHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(2)6-7-19-13-5-4-12(8-11(13)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-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea?
[[3-methyl-4-(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 [[3-methyl-4-(3-methylbutoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 168531957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).