2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

C21H27N4O3+ — CID 9317650

IUPAC2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C21H26N4O3/c1-23(2)20-10-9-18(25(27)28)13-19(20)21(26)22-14-16-5-7-17(8-6-16)15-24-11-3-4-12-24/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,26)/p+1
InChIKeyDCZNILBQEGIJGY-UHFFFAOYSA-O
MW383.47 g/mol
LogP1.77
Rot. Bonds7

About 2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 9317650) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID9317650
Molecular FormulaC21H27N4O3+
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C21H26N4O3/c1-23(2)20-10-9-18(25(27)28)13-19(20)21(26)22-14-16-5-7-17(8-6-16)15-24-11-3-4-12-24/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,26)/p+1
InChIKeyDCZNILBQEGIJGY-UHFFFAOYSA-O
XLogP1.77
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 60553619
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164
2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide
CID 47074533
2-(dimethylamino)-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 9206110
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide
CID 42747594

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (CID 9317650) is 2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1.
What is the InChIKey of 2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is DCZNILBQEGIJGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O3/c1-23(2)20-10-9-18(25(27)28)13-19(20)21(26)22-14-16-5-7-17(8-6-16)15-24-11-3-4-12-24/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,26)/p+1.
What are the key properties of 2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 383.47 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 9317650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).