3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C19H18ClN3O2 — CID 71952740

IUPAC3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)C(C#N)=Cc2ccc(-c3ccccc3Cl)o2)CC1
InChIInChI=1S/C19H18ClN3O2/c1-22-8-10-23(11-9-22)19(24)14(13-21)12-15-6-7-18(25-15)16-4-2-3-5-17(16)20/h2-7,12H,8-11H2,1H3
InChIKeyDCPJDHIPJRYVPQ-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.28
Rot. Bonds3

About 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 71952740) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID71952740
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)C(C#N)=Cc2ccc(-c3ccccc3Cl)o2)CC1
InChIInChI=1S/C19H18ClN3O2/c1-22-8-10-23(11-9-22)19(24)14(13-21)12-15-6-7-18(25-15)16-4-2-3-5-17(16)20/h2-7,12H,8-11H2,1H3
InChIKeyDCPJDHIPJRYVPQ-UHFFFAOYSA-N
XLogP3.28
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779486
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 34260057
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343
butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 15991140
(Z)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779494
3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124806
3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124807
(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979455
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863893
2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3664644
2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 124660554
2-(morpholine-4-carbonyl)-3-[5-[4-(morpholine-4-carbonyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 3995596

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 71952740) is 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is CN1CCN(C(=O)C(C#N)=Cc2ccc(-c3ccccc3Cl)o2)CC1.
What is the InChIKey of 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is DCPJDHIPJRYVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-22-8-10-23(11-9-22)19(24)14(13-21)12-15-6-7-18(25-15)16-4-2-3-5-17(16)20/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 355.83 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 71952740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).