(E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine

C19H28FN3 — CID 135233214

IUPAC(E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine
SMILES[H]/N=C(\CC)C1=C(F)C=C(C(C)CC/C=C/NC(=C)CC)C/C1=N\[H]
InChIInChI=1S/C19H28FN3/c1-5-14(4)23-10-8-7-9-13(3)15-11-16(20)19(17(21)6-2)18(22)12-15/h8,10-11,13,21-23H,4-7,9,12H2,1-3H3/b10-8+,21-17+,22-18+
InChIKeyXRXPTOWSRPJCCM-PAMZZWISSA-N
MW317.45 g/mol
LogP5.43
Rot. Bonds9

About (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine

(E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine (PubChem CID 135233214) has the molecular formula C19H28FN3 and a molecular weight of 317.45 g/mol. Its IUPAC name is (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine
PubChem CID135233214
Molecular FormulaC19H28FN3
Molecular Weight317.45 g/mol
Exact Mass317.23
IUPAC Name(E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine
SMILES[H]/N=C(\CC)C1=C(F)C=C(C(C)CC/C=C/NC(=C)CC)C/C1=N\[H]
InChIInChI=1S/C19H28FN3/c1-5-14(4)23-10-8-7-9-13(3)15-11-16(20)19(17(21)6-2)18(22)12-15/h8,10-11,13,21-23H,4-7,9,12H2,1-3H3/b10-8+,21-17+,22-18+
InChIKeyXRXPTOWSRPJCCM-PAMZZWISSA-N
XLogP5.43
TPSA59.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.45
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-ethenyl-6-ethenylimino-10-fluoro-7,9-dimethylundeca-1,3,8-trien-3-amine
CID 130243064
4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine
CID 139439659
(2Z)-4-(6-fluoro-5-methyl-1,2-dihydropyridin-2-yl)-N-methyl-1-(4-methylcyclohexyl)penta-2,4-dien-1-imine
CID 141810185
(1E,4E)-2-[(3R)-4-[(2,6-dimethyl-4H-azepin-7-yl)methyl]-2,3-dihydro-1H-pyrrol-3-yl]-5-fluoropenta-1,4-dien-1-amine
CID 173784439
(3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine
CID 134479440
(E)-N-but-1-en-2-yl-5-(4-but-1-en-2-yl-5-methylidenecyclohexa-1,3-dien-1-yl)hex-1-en-1-amine
CID 135233215
2-but-1-en-2-yl-5-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-3-methylidenecyclohexa-1,5-dien-1-amine
CID 135233389
(2Z,4E)-1-cyclohexyl-N,4,5-trimethylhepta-2,4-dien-1-imine;(1Z,3Z)-penta-1,3-diene-1,4-diamine
CID 144928597
(1Z)-1-[3-ethenylimino-5,5-dimethyl-6-[(2Z,4E,6E,8S)-8-methyltetradeca-2,4,6-trien-4-yl]-4H-pyridin-2-ylidene]-N-methylethanamine
CID 155106119
(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane
CID 166548844
(Z)-2-[[(3E,5E)-6-cyclohexylhepta-3,5-dien-2-ylidene]amino]prop-1-en-1-amine
CID 166685339
(E)-4-[(4Z,6E)-8-(2-fluoro-4-methylbenzene-6-id-1-yl)-7-methyl-2,3-dihydroazocin-1-ium-1-yl]-N-methylbut-2-en-2-amine;3-methyloctane;propane;uranium
CID 167492763

Frequently Asked Questions

What is the IUPAC name of (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine?
The IUPAC name of (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine (CID 135233214) is (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine.
What is the SMILES notation for (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine?
The canonical SMILES for (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine is [H]/N=C(\CC)C1=C(F)C=C(C(C)CC/C=C/NC(=C)CC)C/C1=N\[H].
What is the InChIKey of (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine?
The InChIKey is XRXPTOWSRPJCCM-PAMZZWISSA-N. The full InChI is InChI=1S/C19H28FN3/c1-5-14(4)23-10-8-7-9-13(3)15-11-16(20)19(17(21)6-2)18(22)12-15/h8,10-11,13,21-23H,4-7,9,12H2,1-3H3/b10-8+,21-17+,22-18+.
What are the key properties of (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine?
(E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine has a molecular weight of 317.45 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-but-1-en-2-yl-5-(3-fluoro-5-imino-4-propanimidoylcyclohexa-1,3-dien-1-yl)hex-1-en-1-amine is sourced from PubChem (CID 135233214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).