2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide

C20H32N4O3 — CID 47074533

IUPAC2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCCCCCCCN1CCCC1
InChIInChI=1S/C20H32N4O3/c1-22(2)19-11-10-17(24(26)27)16-18(19)20(25)21-12-6-4-3-5-7-13-23-14-8-9-15-23/h10-11,16H,3-9,12-15H2,1-2H3,(H,21,25)
InChIKeyIQHUOIURQXJZEQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.44
Rot. Bonds11

About 2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide

2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide (PubChem CID 47074533) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide
PubChem CID47074533
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCCCCCCCN1CCCC1
InChIInChI=1S/C20H32N4O3/c1-22(2)19-11-10-17(24(26)27)16-18(19)20(25)21-12-6-4-3-5-7-13-23-14-8-9-15-23/h10-11,16H,3-9,12-15H2,1-2H3,(H,21,25)
InChIKeyIQHUOIURQXJZEQ-UHFFFAOYSA-N
XLogP3.44
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 95328311
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
5-amino-2-(dimethylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62635734
2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9317650
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)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 31746360
2-(dimethylamino)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-nitrobenzamide
CID 55878556
2-(dimethylamino)-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9308313
2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
CID 31787443
2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311
2-(dimethylamino)-N-[4-(2-morpholin-4-ylethyl)phenyl]-5-nitrobenzamide
CID 55906043

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide?
The IUPAC name of 2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide (CID 47074533) is 2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide.
What is the SMILES notation for 2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide?
The canonical SMILES for 2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCCCCCCCN1CCCC1.
What is the InChIKey of 2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide?
The InChIKey is IQHUOIURQXJZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-22(2)19-11-10-17(24(26)27)16-18(19)20(25)21-12-6-4-3-5-7-13-23-14-8-9-15-23/h10-11,16H,3-9,12-15H2,1-2H3,(H,21,25).
What are the key properties of 2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide?
2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide has a molecular weight of 376.50 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-nitro-N-(7-pyrrolidin-1-ylheptyl)benzamide is sourced from PubChem (CID 47074533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).