5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide

C18H20ClN3O4 — CID 112764505

IUPAC5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
SMILESCOc1cccc(C(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])N(C)C)c1
InChIInChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-14(9-12)26-3)11-20-18(23)15-10-13(19)7-8-16(15)22(24)25/h4-10,17H,11H2,1-3H3,(H,20,23)
InChIKeyFTZWTYBITOQFGN-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.29
Rot. Bonds7

About 5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide

5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide (PubChem CID 112764505) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
PubChem CID112764505
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
SMILESCOc1cccc(C(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])N(C)C)c1
InChIInChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-14(9-12)26-3)11-20-18(23)15-10-13(19)7-8-16(15)22(24)25/h4-10,17H,11H2,1-3H3,(H,20,23)
InChIKeyFTZWTYBITOQFGN-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

2-bromo-5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 78849646
2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 8796067
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 45001589
5-chloro-N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
CID 7495818
5-chloro-N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
CID 7495816
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 45001535
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 45001537
5-chloro-N-[2-(3-fluorophenyl)-2-methoxyethyl]-2-nitrobenzamide
CID 90622984
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
2-bromo-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 8795965
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 43019832
5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
CID 47879332

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide (CID 112764505) is 5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide is COc1cccc(C(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])N(C)C)c1.
What is the InChIKey of 5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide?
The InChIKey is FTZWTYBITOQFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-14(9-12)26-3)11-20-18(23)15-10-13(19)7-8-16(15)22(24)25/h4-10,17H,11H2,1-3H3,(H,20,23).
What are the key properties of 5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide?
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-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 5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 112764505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).