3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide

C20H20ClN3O3 — CID 1302629

IUPAC3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C20H20ClN3O3/c21-16-10-8-15(14-19(16)24(26)27)9-11-20(25)22-17-6-2-3-7-18(17)23-12-4-1-5-13-23/h2-3,6-11,14H,1,4-5,12-13H2,(H,22,25)
InChIKeyCYCCWPXCZGZFSN-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.89
Rot. Bonds5

About 3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide

3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 1302629) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID1302629
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C20H20ClN3O3/c21-16-10-8-15(14-19(16)24(26)27)9-11-20(25)22-17-6-2-3-7-18(17)23-12-4-1-5-13-23/h2-3,6-11,14H,1,4-5,12-13H2,(H,22,25)
InChIKeyCYCCWPXCZGZFSN-UHFFFAOYSA-N
XLogP4.89
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 16557729
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 5213193
(E)-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 18227019
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 98601374
S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576785
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3962327
(E)-3-(4-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 26520222
(E)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 7550935
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-3-(4-chloro-3-nitrophenyl)-N-(9H-fluoren-2-yl)prop-2-enamide
CID 2269262

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide (CID 1302629) is 3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1N1CCCCC1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is CYCCWPXCZGZFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-16-10-8-15(14-19(16)24(26)27)9-11-20(25)22-17-6-2-3-7-18(17)23-12-4-1-5-13-23/h2-3,6-11,14H,1,4-5,12-13H2,(H,22,25).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide?
3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 385.85 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 1302629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).