[[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate

C17H18FN3O3 — CID 2743595

IUPAC[[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate
SMILESCN(C)C(=O)ON=C(N)c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C17H18FN3O3/c1-21(2)17(22)24-20-16(19)12-7-9-14(10-8-12)23-11-13-5-3-4-6-15(13)18/h3-10H,11H2,1-2H3,(H2,19,20)
InChIKeyNLRZIRWDQALOJO-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.72
Rot. Bonds5

About [[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate

[[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate (PubChem CID 2743595) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is [[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate
PubChem CID2743595
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name[[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate
SMILESCN(C)C(=O)ON=C(N)c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C17H18FN3O3/c1-21(2)17(22)24-20-16(19)12-7-9-14(10-8-12)23-11-13-5-3-4-6-15(13)18/h3-10H,11H2,1-2H3,(H2,19,20)
InChIKeyNLRZIRWDQALOJO-UHFFFAOYSA-N
XLogP2.72
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 4735
Hexamidine
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Propamidine
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CID 129419
4-hexyloxy-N-hydroxybenzamidine
CID 5363804
Heptamidine
CID 9929221
trans-1,4-Bis[4-amidinophenoxy]-2-butene
CID 6473905
4-(8-Phenoxyoctoxy)benzenecarboximidamide
CID 10382641
4-[10-(4-Carbamimidoylphenoxy)decoxy]benzenecarboximidamide
CID 73892806
N'-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 2797654
1,5-Di(4-Amidinophenoxy)-3-Oxa-Pentane
CID 444075
N'-(cinnamoyloxy)-4-methoxybenzenecarboximidamide
CID 5348544

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate?
The IUPAC name of [[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate (CID 2743595) is [[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate.
What is the SMILES notation for [[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate?
The canonical SMILES for [[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate is CN(C)C(=O)ON=C(N)c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of [[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate?
The InChIKey is NLRZIRWDQALOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-21(2)17(22)24-20-16(19)12-7-9-14(10-8-12)23-11-13-5-3-4-6-15(13)18/h3-10H,11H2,1-2H3,(H2,19,20).
What are the key properties of [[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate?
[[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate has a molecular weight of 331.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]amino] N,N-dimethylcarbamate is sourced from PubChem (CID 2743595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).