(E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide

C14H17ClFN5 — CID 134479919

IUPAC(E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide
SMILES[H]/N=C/C(/C(=N/Cc1cc(C)ccc1F)NCN)=C(\Cl)N=C
InChIInChI=1S/C14H17ClFN5/c1-9-3-4-12(16)10(5-9)7-20-14(21-8-18)11(6-17)13(15)19-2/h3-6,17H,2,7-8,18H2,1H3,(H,20,21)/b13-11-,17-6+
InChIKeyXPNWRSIKFPMYRO-YDUZEEMJSA-N
MW309.78 g/mol
LogP2.34
Rot. Bonds6

About (E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide

(E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide (PubChem CID 134479919) has the molecular formula C14H17ClFN5 and a molecular weight of 309.78 g/mol. Its IUPAC name is (E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide.

Molecular Properties

Compound Name(E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide
PubChem CID134479919
Molecular FormulaC14H17ClFN5
Molecular Weight309.78 g/mol
Exact Mass309.12
IUPAC Name(E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide
SMILES[H]/N=C/C(/C(=N/Cc1cc(C)ccc1F)NCN)=C(\Cl)N=C
InChIInChI=1S/C14H17ClFN5/c1-9-3-4-12(16)10(5-9)7-20-14(21-8-18)11(6-17)13(15)19-2/h3-6,17H,2,7-8,18H2,1H3,(H,20,21)/b13-11-,17-6+
InChIKeyXPNWRSIKFPMYRO-YDUZEEMJSA-N
XLogP2.34
TPSA86.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide?
The IUPAC name of (E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide (CID 134479919) is (E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide.
What is the SMILES notation for (E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide?
The canonical SMILES for (E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide is [H]/N=C/C(/C(=N/Cc1cc(C)ccc1F)NCN)=C(\Cl)N=C.
What is the InChIKey of (E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide?
The InChIKey is XPNWRSIKFPMYRO-YDUZEEMJSA-N. The full InChI is InChI=1S/C14H17ClFN5/c1-9-3-4-12(16)10(5-9)7-20-14(21-8-18)11(6-17)13(15)19-2/h3-6,17H,2,7-8,18H2,1H3,(H,20,21)/b13-11-,17-6+.
What are the key properties of (E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide?
(E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide has a molecular weight of 309.78 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(aminomethyl)-3-chloro-N'-[(2-fluoro-5-methylphenyl)methyl]-2-methanimidoyl-3-(methylideneamino)prop-2-enimidamide is sourced from PubChem (CID 134479919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).