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

C23H25ClN4O4 — CID 3943444

IUPACN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)cc2Cl)CC1
InChIInChI=1S/C23H25ClN4O4/c1-16(2)23(30)27-12-10-26(11-13-27)21-8-7-18(15-20(21)24)25-22(29)9-6-17-4-3-5-19(14-17)28(31)32/h3-9,14-16H,10-13H2,1-2H3,(H,25,29)
InChIKeyUHDDQVQDKDGFMW-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.20
Rot. Bonds6

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

N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3943444) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID3943444
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC NameN-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)cc2Cl)CC1
InChIInChI=1S/C23H25ClN4O4/c1-16(2)23(30)27-12-10-26(11-13-27)21-8-7-18(15-20(21)24)25-22(29)9-6-17-4-3-5-19(14-17)28(31)32/h3-9,14-16H,10-13H2,1-2H3,(H,25,29)
InChIKeyUHDDQVQDKDGFMW-UHFFFAOYSA-N
XLogP4.20
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(E)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6109426
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 4001436
(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 27898811
N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103598612
(E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17220767
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 42993166
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050115
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 21167962
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 3943444) is N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is CC(C)C(=O)N1CCN(c2ccc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is UHDDQVQDKDGFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-16(2)23(30)27-12-10-26(11-13-27)21-8-7-18(15-20(21)24)25-22(29)9-6-17-4-3-5-19(14-17)28(31)32/h3-9,14-16H,10-13H2,1-2H3,(H,25,29).
What are the key properties of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 456.93 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3943444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).