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

C14H25N5O2 — CID 108864014

IUPAC(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile
SMILESCCC(CO)N/C=C(/C#N)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C14H25N5O2/c1-2-13(11-20)17-10-12(9-16)14(21)19-7-5-18(4-3-15)6-8-19/h10,13,17,20H,2-8,11,15H2,1H3/b12-10-
InChIKeyXLWCBNPDSULJIX-BENRWUELSA-N
MW295.39 g/mol
LogP-1.14
Rot. Bonds7

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

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile (PubChem CID 108864014) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile
PubChem CID108864014
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile
SMILESCCC(CO)N/C=C(/C#N)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C14H25N5O2/c1-2-13(11-20)17-10-12(9-16)14(21)19-7-5-18(4-3-15)6-8-19/h10,13,17,20H,2-8,11,15H2,1H3/b12-10-
InChIKeyXLWCBNPDSULJIX-BENRWUELSA-N
XLogP-1.14
TPSA105.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843746
(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831889
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
CID 108863640
(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861815
(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-(4-bromoanilino)prop-2-enenitrile
CID 108863616
(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-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
CID 108863892
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-chloro-2-methylanilino)prop-2-enenitrile
CID 108863972
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-bromoanilino)prop-2-enenitrile
CID 108864166

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile (CID 108864014) is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile is CCC(CO)N/C=C(/C#N)C(=O)N1CCN(CCN)CC1.
What is the InChIKey of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile?
The InChIKey is XLWCBNPDSULJIX-BENRWUELSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-2-13(11-20)17-10-12(9-16)14(21)19-7-5-18(4-3-15)6-8-19/h10,13,17,20H,2-8,11,15H2,1H3/b12-10-.
What are the key properties of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile?
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile has a molecular weight of 295.39 g/mol, XLogP of -1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 108864014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).