N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline

C24H29F2N3 — CID 142835831

IUPACN-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline
SMILESC=CNCC1CCCC1.[H]/N=C(\C=C\c1cccc(F)c1)c1cc(C)c(F)cc1N
InChIInChI=1S/C16H14F2N2.C8H15N/c1-10-7-13(16(20)9-14(10)18)15(19)6-5-11-3-2-4-12(17)8-11;1-2-9-7-8-5-3-4-6-8/h2-9,19H,20H2,1H3;2,8-9H,1,3-7H2/b6-5+,19-15+;
InChIKeyPOPUPLQCGGCPEC-LOXBMXJXSA-N
MW397.51 g/mol
LogP5.85
Rot. Bonds6

About N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline

N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline (PubChem CID 142835831) has the molecular formula C24H29F2N3 and a molecular weight of 397.51 g/mol. Its IUPAC name is N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline.

Molecular Properties

Compound NameN-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline
PubChem CID142835831
Molecular FormulaC24H29F2N3
Molecular Weight397.51 g/mol
Exact Mass397.23
IUPAC NameN-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline
SMILESC=CNCC1CCCC1.[H]/N=C(\C=C\c1cccc(F)c1)c1cc(C)c(F)cc1N
InChIInChI=1S/C16H14F2N2.C8H15N/c1-10-7-13(16(20)9-14(10)18)15(19)6-5-11-3-2-4-12(17)8-11;1-2-9-7-8-5-3-4-6-8/h2-9,19H,20H2,1H3;2,8-9H,1,3-7H2/b6-5+,19-15+;
InChIKeyPOPUPLQCGGCPEC-LOXBMXJXSA-N
XLogP5.85
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
CID 142836408
4-ethenyl-2-fluoro-6-[(E)-3-phenylprop-2-enimidoyl]aniline
CID 142836110
2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 142835882
N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 143463953
4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836411
4-[(E)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enimidoyl]aniline
CID 142077134
[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4157005
(E)-3-(3-fluorophenyl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 115759765
2-[(E)-3-(3,4-dimethylphenyl)prop-2-enimidoyl]-5-(4-methylpiperazin-1-yl)-4-N-propylbenzene-1,4-diamine
CID 89362760
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide
CID 142835675
1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine
CID 142836559
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 142836534

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline?
The IUPAC name of N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline (CID 142835831) is N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline.
What is the SMILES notation for N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline?
The canonical SMILES for N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline is C=CNCC1CCCC1.[H]/N=C(\C=C\c1cccc(F)c1)c1cc(C)c(F)cc1N.
What is the InChIKey of N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline?
The InChIKey is POPUPLQCGGCPEC-LOXBMXJXSA-N. The full InChI is InChI=1S/C16H14F2N2.C8H15N/c1-10-7-13(16(20)9-14(10)18)15(19)6-5-11-3-2-4-12(17)8-11;1-2-9-7-8-5-3-4-6-8/h2-9,19H,20H2,1H3;2,8-9H,1,3-7H2/b6-5+,19-15+;.
What are the key properties of N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline?
N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline has a molecular weight of 397.51 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline is sourced from PubChem (CID 142835831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).