2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide

C21H25ClN4O3 — CID 43956078

IUPAC2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C21H25ClN4O3/c1-24(2)16-7-5-15(6-8-16)20(25-11-3-4-12-25)14-23-21(27)18-13-17(26(28)29)9-10-19(18)22/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,23,27)
InChIKeyXFNKAHARHMRXCZ-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.88
Rot. Bonds7

About 2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide

2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide (PubChem CID 43956078) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide
PubChem CID43956078
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C21H25ClN4O3/c1-24(2)16-7-5-15(6-8-16)20(25-11-3-4-12-25)14-23-21(27)18-13-17(26(28)29)9-10-19(18)22/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,23,27)
InChIKeyXFNKAHARHMRXCZ-UHFFFAOYSA-N
XLogP3.88
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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

2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 7496508
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 7639608
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 18583613
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide
CID 7497193
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
CID 7496507
2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 60622919
5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 43956712
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 7496319
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide
CID 7496456
[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496069
2-(4-chlorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]acetamide
CID 7496263
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
CID 7496297

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide (CID 43956078) is 2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide is CN(C)c1ccc(C(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)N2CCCC2)cc1.
What is the InChIKey of 2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide?
The InChIKey is XFNKAHARHMRXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-24(2)16-7-5-15(6-8-16)20(25-11-3-4-12-25)14-23-21(27)18-13-17(26(28)29)9-10-19(18)22/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,23,27).
What are the key properties of 2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide?
2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide has a molecular weight of 416.91 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide is sourced from PubChem (CID 43956078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).