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

C16H20N6O3 — CID 108863818

IUPAC(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C16H20N6O3/c17-4-5-20-6-8-21(9-7-20)16(23)13(11-18)12-19-14-2-1-3-15(10-14)22(24)25/h1-3,10,12,19H,4-9,17H2/b13-12-
InChIKeyBOYBFAXRAKEHMG-SEYXRHQNSA-N
MW344.38 g/mol
LogP0.52
Rot. Bonds6

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

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile (PubChem CID 108863818) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile
PubChem CID108863818
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C16H20N6O3/c17-4-5-20-6-8-21(9-7-20)16(23)13(11-18)12-19-14-2-1-3-15(10-14)22(24)25/h1-3,10,12,19H,4-9,17H2/b13-12-
InChIKeyBOYBFAXRAKEHMG-SEYXRHQNSA-N
XLogP0.52
TPSA128.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-(2-nitroanilino)prop-2-enenitrile
CID 108863620
(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-(4-bromoanilino)prop-2-enenitrile
CID 108863616
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3,5-dimethylanilino)prop-2-enenitrile
CID 108864132
(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-bromoanilino)prop-2-enenitrile
CID 108864166
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108864304
(Z)-3-(4-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862238
2-[4-(2-aminoethyl)piperazin-1-yl]-N-(4-nitrophenyl)-2-oxoacetamide
CID 108513115
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
CID 108832535

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile (CID 108863818) is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile is N#C/C(=C/Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CCN)CC1.
What is the InChIKey of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile?
The InChIKey is BOYBFAXRAKEHMG-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H20N6O3/c17-4-5-20-6-8-21(9-7-20)16(23)13(11-18)12-19-14-2-1-3-15(10-14)22(24)25/h1-3,10,12,19H,4-9,17H2/b13-12-.
What are the key properties of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile?
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile has a molecular weight of 344.38 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 108863818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).