N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide

C17H24FN5O — CID 155065028

IUPACN-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide
SMILESC=CN/C(=N\Cc1c(F)ccc2c1CCO2)N(/C=N\NC)C(C)C
InChIInChI=1S/C17H24FN5O/c1-5-20-17(23(12(2)3)11-22-19-4)21-10-14-13-8-9-24-16(13)7-6-15(14)18/h5-7,11-12,19H,1,8-10H2,2-4H3,(H,20,21)/b22-11-
InChIKeySFUCDIHXSONAIN-JJFYIABZSA-N
MW333.41 g/mol
LogP2.22
Rot. Bonds6

About N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide

N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide (PubChem CID 155065028) has the molecular formula C17H24FN5O and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide.

Molecular Properties

Compound NameN-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide
PubChem CID155065028
Molecular FormulaC17H24FN5O
Molecular Weight333.41 g/mol
Exact Mass333.20
IUPAC NameN-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide
SMILESC=CN/C(=N\Cc1c(F)ccc2c1CCO2)N(/C=N\NC)C(C)C
InChIInChI=1S/C17H24FN5O/c1-5-20-17(23(12(2)3)11-22-19-4)21-10-14-13-8-9-24-16(13)7-6-15(14)18/h5-7,11-12,19H,1,8-10H2,2-4H3,(H,20,21)/b22-11-
InChIKeySFUCDIHXSONAIN-JJFYIABZSA-N
XLogP2.22
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methylpyrimidin-4-one
CID 141763949
N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide
CID 149494061
4-[3-(aminomethyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(methylamino)-1,4-dihydropyrimidin-5-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 155030860
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
CID 155030872
(1Z,3Z)-1-[12-fluoro-7-[(Z)-(methylidenehydrazinylidene)methyl]-16-oxa-7,9-diazatetracyclo[9.6.1.03,8.015,18]octadeca-3(8),4,11,13,15(18)-pentaen-5-yl]-2-methylpenta-1,3-diene-1,4-diamine
CID 155135169
(E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide
CID 155240112
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-5-methyl-8-(6-methyl-3,6-dihydro-2H-pyran-4-yl)-6,8a-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 163928565
1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine
CID 166671652
N-ethyl-4-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2-[(Z)-hydrazinylidenemethyl]-4H-1,2,4-thiadiazin-6-yl]piperidine-1-carboxamide
CID 166785568
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methyl-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
CID 166785603
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine
CID 166873759
N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine
CID 172558266

Frequently Asked Questions

What is the IUPAC name of N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide?
The IUPAC name of N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide (CID 155065028) is N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide.
What is the SMILES notation for N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide?
The canonical SMILES for N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide is C=CN/C(=N\Cc1c(F)ccc2c1CCO2)N(/C=N\NC)C(C)C.
What is the InChIKey of N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide?
The InChIKey is SFUCDIHXSONAIN-JJFYIABZSA-N. The full InChI is InChI=1S/C17H24FN5O/c1-5-20-17(23(12(2)3)11-22-19-4)21-10-14-13-8-9-24-16(13)7-6-15(14)18/h5-7,11-12,19H,1,8-10H2,2-4H3,(H,20,21)/b22-11-.
What are the key properties of N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide?
N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide has a molecular weight of 333.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide is sourced from PubChem (CID 155065028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).