1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone

C18H20ClN3O3 — CID 133355362

IUPAC1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCC(c2ccc(Cl)cc2)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20ClN3O3/c1-12(23)14-6-9-16(17(10-14)22(24)25)20-11-18(21(2)3)13-4-7-15(19)8-5-13/h4-10,18,20H,11H2,1-3H3
InChIKeyWKMAHGHUWYDRII-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.17
Rot. Bonds7

About 1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone

1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone (PubChem CID 133355362) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone
PubChem CID133355362
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCC(c2ccc(Cl)cc2)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20ClN3O3/c1-12(23)14-6-9-16(17(10-14)22(24)25)20-11-18(21(2)3)13-4-7-15(19)8-5-13/h4-10,18,20H,11H2,1-3H3
InChIKeyWKMAHGHUWYDRII-UHFFFAOYSA-N
XLogP4.17
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 9107766
1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 9184270
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone
CID 133473129
4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
CID 43956043

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone (CID 133355362) is 1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NCC(c2ccc(Cl)cc2)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is WKMAHGHUWYDRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12(23)14-6-9-16(17(10-14)22(24)25)20-11-18(21(2)3)13-4-7-15(19)8-5-13/h4-10,18,20H,11H2,1-3H3.
What are the key properties of 1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone?
1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 361.83 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133355362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).