(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile

C14H22N4O4 — CID 108841055

IUPAC(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\N(CCO)CCO)CC1
InChIInChI=1S/C14H22N4O4/c1-12(21)17-2-4-18(5-3-17)14(22)13(10-15)11-16(6-8-19)7-9-20/h11,19-20H,2-9H2,1H3/b13-11-
InChIKeyLKPWQXVHSBTNNW-QBFSEMIESA-N
MW310.35 g/mol
LogP-1.63
Rot. Bonds6

About (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile (PubChem CID 108841055) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile
PubChem CID108841055
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\N(CCO)CCO)CC1
InChIInChI=1S/C14H22N4O4/c1-12(21)17-2-4-18(5-3-17)14(22)13(10-15)11-16(6-8-19)7-9-20/h11,19-20H,2-9H2,1H3/b13-11-
InChIKeyLKPWQXVHSBTNNW-QBFSEMIESA-N
XLogP-1.63
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-3-[ethyl(2-hydroxyethyl)amino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843734
N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)acetamide
CID 108841238
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[butyl(methyl)amino]prop-2-enenitrile
CID 108841199
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[ethyl(2-hydroxyethyl)amino]prop-2-enenitrile
CID 108861579
ethyl N-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]-N-(2-aminoethyl)carbamate
CID 108841343
(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831872
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-3-[bis(2-methoxyethyl)amino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831912
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
CID 108841178
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(dipropylamino)prop-2-enenitrile
CID 108830802
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-morpholin-4-ylprop-2-enenitrile
CID 108841053

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile (CID 108841055) is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile is CC(=O)N1CCN(C(=O)/C(C#N)=C\N(CCO)CCO)CC1.
What is the InChIKey of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile?
The InChIKey is LKPWQXVHSBTNNW-QBFSEMIESA-N. The full InChI is InChI=1S/C14H22N4O4/c1-12(21)17-2-4-18(5-3-17)14(22)13(10-15)11-16(6-8-19)7-9-20/h11,19-20H,2-9H2,1H3/b13-11-.
What are the key properties of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile?
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile has a molecular weight of 310.35 g/mol, XLogP of -1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile is sourced from PubChem (CID 108841055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).