N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide

C18H20ClN3O4 — CID 51109535

IUPACN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(c2ccccc2Cl)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O4/c1-21(2)16(13-6-4-5-7-14(13)19)11-20-18(23)12-8-9-17(26-3)15(10-12)22(24)25/h4-10,16H,11H2,1-3H3,(H,20,23)
InChIKeyLFIGDGNGELZARC-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.29
Rot. Bonds7

About N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide

N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 51109535) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide
PubChem CID51109535
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(c2ccccc2Cl)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O4/c1-21(2)16(13-6-4-5-7-14(13)19)11-20-18(23)12-8-9-17(26-3)15(10-12)22(24)25/h4-10,16H,11H2,1-3H3,(H,20,23)
InChIKeyLFIGDGNGELZARC-UHFFFAOYSA-N
XLogP3.29
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.29
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

N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-nitrobenzamide
CID 25480247
methyl 3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-5-nitrobenzoate
CID 46654579
3,4-dichloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 17458646
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768661
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 25489476
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide
CID 32631383
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3,4-dimethoxybenzamide
CID 18161543
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-sulfamoylbenzamide
CID 25494157
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 46521821

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide (CID 51109535) is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCC(c2ccccc2Cl)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is LFIGDGNGELZARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-21(2)16(13-6-4-5-7-14(13)19)11-20-18(23)12-8-9-17(26-3)15(10-12)22(24)25/h4-10,16H,11H2,1-3H3,(H,20,23).
What are the key properties of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide?
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 377.83 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 51109535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).