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

C16H27N5O — CID 108863960

IUPAC(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile
SMILESCC1CCCCN1/C=C(/C#N)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C16H27N5O/c1-14-4-2-3-6-21(14)13-15(12-18)16(22)20-10-8-19(7-5-17)9-11-20/h13-14H,2-11,17H2,1H3/b15-13-
InChIKeyVFCFTYAGOVSCND-SQFISAMPSA-N
MW305.43 g/mol
LogP0.37
Rot. Bonds4

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

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile (PubChem CID 108863960) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile
PubChem CID108863960
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile
SMILESCC1CCCCN1/C=C(/C#N)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C16H27N5O/c1-14-4-2-3-6-21(14)13-15(12-18)16(22)20-10-8-19(7-5-17)9-11-20/h13-14H,2-11,17H2,1H3/b15-13-
InChIKeyVFCFTYAGOVSCND-SQFISAMPSA-N
XLogP0.37
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 50.37
H-Bond Donors ≤ 51
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-piperidin-1-ylprop-2-enenitrile
CID 108863866
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
CID 108863640
(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-(3,5-dimethylanilino)prop-2-enenitrile
CID 108864132
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862640
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890
(Z)-3-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843865
(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-(N-ethylanilino)prop-2-enenitrile
CID 108863886
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-bromoanilino)prop-2-enenitrile
CID 108863616
1-[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108862046
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile
CID 108863840

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile (CID 108863960) is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile is CC1CCCCN1/C=C(/C#N)C(=O)N1CCN(CCN)CC1.
What is the InChIKey of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile?
The InChIKey is VFCFTYAGOVSCND-SQFISAMPSA-N. The full InChI is InChI=1S/C16H27N5O/c1-14-4-2-3-6-21(14)13-15(12-18)16(22)20-10-8-19(7-5-17)9-11-20/h13-14H,2-11,17H2,1H3/b15-13-.
What are the key properties of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile?
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-methylpiperidin-1-yl)prop-2-enenitrile has a molecular weight of 305.43 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 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-(2-methylpiperidin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 108863960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).