N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide

C20H23ClN4O4 — CID 112768661

IUPACN-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)NCC(c2ccccc2Cl)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClN4O4/c1-13-10-14(8-9-17(13)25(28)29)20(27)23-12-19(26)22-11-18(24(2)3)15-6-4-5-7-16(15)21/h4-10,18H,11-12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyLWQJJCVXBWBOPQ-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.71
Rot. Bonds8

About N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide

N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide (PubChem CID 112768661) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
PubChem CID112768661
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC NameN-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)NCC(c2ccccc2Cl)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClN4O4/c1-13-10-14(8-9-17(13)25(28)29)20(27)23-12-19(26)22-11-18(24(2)3)15-6-4-5-7-16(15)21/h4-10,18H,11-12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyLWQJJCVXBWBOPQ-UHFFFAOYSA-N
XLogP2.71
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.71
H-Bond Donors ≤ 52
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

N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 46521821
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 51109535
N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide
CID 90623742
N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 24629049
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate
CID 46654579
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 42945538
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 41453630
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 4783926
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 110302779

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide (CID 112768661) is N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(=O)NCC(c2ccccc2Cl)N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is LWQJJCVXBWBOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-13-10-14(8-9-17(13)25(28)29)20(27)23-12-19(26)22-11-18(24(2)3)15-6-4-5-7-16(15)21/h4-10,18H,11-12H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 418.88 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 112768661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).