(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile

C18H24FN5O — CID 108864304

IUPAC(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile
SMILESN#C/C(=C/NCCc1cccc(F)c1)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C18H24FN5O/c19-17-3-1-2-15(12-17)4-6-22-14-16(13-21)18(25)24-10-8-23(7-5-20)9-11-24/h1-3,12,14,22H,4-11,20H2/b16-14-
InChIKeyMRTRPYVLUJWSRW-PEZBUJJGSA-N
MW345.42 g/mol
LogP0.47
Rot. Bonds7

About (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile (PubChem CID 108864304) has the molecular formula C18H24FN5O and a molecular weight of 345.42 g/mol. Its IUPAC name is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile
PubChem CID108864304
Molecular FormulaC18H24FN5O
Molecular Weight345.42 g/mol
Exact Mass345.20
IUPAC Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile
SMILESN#C/C(=C/NCCc1cccc(F)c1)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C18H24FN5O/c19-17-3-1-2-15(12-17)4-6-22-14-16(13-21)18(25)24-10-8-23(7-5-20)9-11-24/h1-3,12,14,22H,4-11,20H2/b16-14-
InChIKeyMRTRPYVLUJWSRW-PEZBUJJGSA-N
XLogP0.47
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831296
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108864292
(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863228
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862110
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile
CID 108864082
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
CID 108863640
(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862471
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108855070
(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108863628
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile (CID 108864304) is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile is N#C/C(=C/NCCc1cccc(F)c1)C(=O)N1CCN(CCN)CC1.
What is the InChIKey of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile?
The InChIKey is MRTRPYVLUJWSRW-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H24FN5O/c19-17-3-1-2-15(12-17)4-6-22-14-16(13-21)18(25)24-10-8-23(7-5-20)9-11-24/h1-3,12,14,22H,4-11,20H2/b16-14-.
What are the key properties of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile?
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile has a molecular weight of 345.42 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 108864304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).