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

C19H27N5O2 — CID 108864292

IUPAC(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile
SMILESCOc1ccccc1CCN/C=C(/C#N)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C19H27N5O2/c1-26-18-5-3-2-4-16(18)6-8-22-15-17(14-21)19(25)24-12-10-23(9-7-20)11-13-24/h2-5,15,22H,6-13,20H2,1H3/b17-15-
InChIKeyBCEVQPCACQLAQR-ICFOKQHNSA-N
MW357.46 g/mol
LogP0.34
Rot. Bonds8

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

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile (PubChem CID 108864292) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile
PubChem CID108864292
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile
SMILESCOc1ccccc1CCN/C=C(/C#N)C(=O)N1CCN(CCN)CC1
InChIInChI=1S/C19H27N5O2/c1-26-18-5-3-2-4-16(18)6-8-22-15-17(14-21)19(25)24-12-10-23(9-7-20)11-13-24/h2-5,15,22H,6-13,20H2,1H3/b17-15-
InChIKeyBCEVQPCACQLAQR-ICFOKQHNSA-N
XLogP0.34
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(propylamino)prop-2-enenitrile
CID 108863640
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108864304
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108844631
ethyl 1-[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831291
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108854319
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108852081
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108815281
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832030
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3,5-dimethylanilino)prop-2-enenitrile
CID 108864132
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108838069

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile (CID 108864292) is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile is COc1ccccc1CCN/C=C(/C#N)C(=O)N1CCN(CCN)CC1.
What is the InChIKey of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile?
The InChIKey is BCEVQPCACQLAQR-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-26-18-5-3-2-4-16(18)6-8-22-15-17(14-21)19(25)24-12-10-23(9-7-20)11-13-24/h2-5,15,22H,6-13,20H2,1H3/b17-15-.
What are the key properties of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile?
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile has a molecular weight of 357.46 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 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-[2-(2-methoxyphenyl)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 108864292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).