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

C16H20BrN5O — CID 108864082

IUPAC(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1cccc(Br)c1)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C16H20BrN5O/c17-14-2-1-3-15(10-14)20-12-13(11-19)16(23)22-8-6-21(5-4-18)7-9-22/h1-3,10,12,20H,4-9,18H2/b13-12-
InChIKeyDBUAIJYGOYASFF-SEYXRHQNSA-N
MW378.27 g/mol
LogP1.37
Rot. Bonds5

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

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile (PubChem CID 108864082) has the molecular formula C16H20BrN5O and a molecular weight of 378.27 g/mol. Its IUPAC name is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile
PubChem CID108864082
Molecular FormulaC16H20BrN5O
Molecular Weight378.27 g/mol
Exact Mass377.09
IUPAC Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1cccc(Br)c1)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C16H20BrN5O/c17-14-2-1-3-15(10-14)20-12-13(11-19)16(23)22-8-6-21(5-4-18)7-9-22/h1-3,10,12,20H,4-9,18H2/b13-12-
InChIKeyDBUAIJYGOYASFF-SEYXRHQNSA-N
XLogP1.37
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-bromoanilino)prop-2-enenitrile
CID 108863616
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile
CID 108863818
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3,5-dimethylanilino)prop-2-enenitrile
CID 108864132
(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108863628
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 108864006
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-bromoanilino)prop-2-enenitrile
CID 108864166
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile
CID 108863840
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108864304
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(3-methylanilino)prop-2-enenitrile
CID 108841093
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-chloro-2-methylanilino)prop-2-enenitrile
CID 108863972
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
CID 108864218

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile (CID 108864082) is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile is N#C/C(=C/Nc1cccc(Br)c1)C(=O)N1CCN(CCN)CC1.
What is the InChIKey of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile?
The InChIKey is DBUAIJYGOYASFF-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H20BrN5O/c17-14-2-1-3-15(10-14)20-12-13(11-19)16(23)22-8-6-21(5-4-18)7-9-22/h1-3,10,12,20H,4-9,18H2/b13-12-.
What are the key properties of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile?
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile has a molecular weight of 378.27 g/mol, XLogP of 1.37, 5 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-(3-bromoanilino)prop-2-enenitrile is sourced from PubChem (CID 108864082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).