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

C13H23N5O — CID 108863640

IUPAC(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
SMILESCCCN/C=C(/C#N)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C13H23N5O/c1-2-4-16-11-12(10-15)13(19)18-8-6-17(5-3-14)7-9-18/h11,16H,2-9,14H2,1H3/b12-11-
InChIKeyHLHYZHPYXBQVAH-QXMHVHEDSA-N
MW265.36 g/mol
LogP-0.50
Rot. Bonds6

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

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile (PubChem CID 108863640) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
PubChem CID108863640
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
SMILESCCCN/C=C(/C#N)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C13H23N5O/c1-2-4-16-11-12(10-15)13(19)18-8-6-17(5-3-14)7-9-18/h11,16H,2-9,14H2,1H3/b12-11-
InChIKeyHLHYZHPYXBQVAH-QXMHVHEDSA-N
XLogP-0.50
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.50
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

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile
CID 108864014
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108864292
(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-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108864304
(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-(4-bromoanilino)prop-2-enenitrile
CID 108863616
4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
CID 108863908
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-piperidin-1-ylprop-2-enenitrile
CID 108863866
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile
CID 108863840
(Z)-2-(morpholine-4-carbonyl)-3-(2-morpholin-4-ylethylamino)prop-2-enenitrile
CID 108843675
ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108862131
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
CID 108863892

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile (CID 108863640) is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile is CCCN/C=C(/C#N)C(=O)N1CCN(CCN)CC1.
What is the InChIKey of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile?
The InChIKey is HLHYZHPYXBQVAH-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H23N5O/c1-2-4-16-11-12(10-15)13(19)18-8-6-17(5-3-14)7-9-18/h11,16H,2-9,14H2,1H3/b12-11-.
What are the key properties of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile?
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile has a molecular weight of 265.36 g/mol, XLogP of -0.50, 6 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-(propylamino)prop-2-enenitrile is sourced from PubChem (CID 108863640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).