N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide

C21H22Cl2N4O3 — CID 5213193

IUPACN-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H22Cl2N4O3/c1-2-25-10-12-26(13-11-25)21-17(23)4-3-5-18(21)24-20(28)9-7-15-6-8-16(22)19(14-15)27(29)30/h3-9,14H,2,10-13H2,1H3,(H,24,28)
InChIKeyPBJJUSPOTTWNTR-UHFFFAOYSA-N
MW449.34 g/mol
LogP4.70
Rot. Bonds6

About N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (PubChem CID 5213193) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
PubChem CID5213193
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC NameN-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H22Cl2N4O3/c1-2-25-10-12-26(13-11-25)21-17(23)4-3-5-18(21)24-20(28)9-7-15-6-8-16(22)19(14-15)27(29)30/h3-9,14H,2,10-13H2,1H3,(H,24,28)
InChIKeyPBJJUSPOTTWNTR-UHFFFAOYSA-N
XLogP4.70
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 1302629
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3962327
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
(E)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17335729
(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17092296
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4997463
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide
CID 86878478
3-(4-chlorophenyl)-N-(3-chloro-2-piperidin-1-ylphenyl)prop-2-enamide
CID 4028317
(E)-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 18190173
(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34192807

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (CID 5213193) is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is CCN1CCN(c2c(Cl)cccc2NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The InChIKey is PBJJUSPOTTWNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c1-2-25-10-12-26(13-11-25)21-17(23)4-3-5-18(21)24-20(28)9-7-15-6-8-16(22)19(14-15)27(29)30/h3-9,14H,2,10-13H2,1H3,(H,24,28).
What are the key properties of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide has a molecular weight of 449.34 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5213193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).