(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile

C20H26N4O2 — CID 108841219

IUPAC(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C20H26N4O2/c1-15(25)23-9-11-24(12-10-23)19(26)16(13-21)14-22-18-8-6-5-7-17(18)20(2,3)4/h5-8,14,22H,9-12H2,1-4H3/b16-14-
InChIKeyIEILJFAIKKGNET-PEZBUJJGSA-N
MW354.45 g/mol
LogP2.49
Rot. Bonds3

About (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile (PubChem CID 108841219) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile
PubChem CID108841219
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C20H26N4O2/c1-15(25)23-9-11-24(12-10-23)19(26)16(13-21)14-22-18-8-6-5-7-17(18)20(2,3)4/h5-8,14,22H,9-12H2,1-4H3/b16-14-
InChIKeyIEILJFAIKKGNET-PEZBUJJGSA-N
XLogP2.49
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854968
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
CID 108841172
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile
CID 108841052
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2,6-dimethylanilino)prop-2-enenitrile
CID 108841271
N-[4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108840986
4-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823375
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(3-methylanilino)prop-2-enenitrile
CID 108841093
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856833
4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108840987
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile (CID 108841219) is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile is CC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2ccccc2C(C)(C)C)CC1.
What is the InChIKey of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile?
The InChIKey is IEILJFAIKKGNET-PEZBUJJGSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15(25)23-9-11-24(12-10-23)19(26)16(13-21)14-22-18-8-6-5-7-17(18)20(2,3)4/h5-8,14,22H,9-12H2,1-4H3/b16-14-.
What are the key properties of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile?
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile has a molecular weight of 354.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2-tert-butylanilino)prop-2-enenitrile is sourced from PubChem (CID 108841219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).