2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide

C17H26N4O3 — CID 95328311

IUPAC2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide
SMILESC[C@H](CCN1CCCC1)NC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C17H26N4O3/c1-13(8-11-20-9-4-5-10-20)18-17(22)15-12-14(21(23)24)6-7-16(15)19(2)3/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,18,22)/t13-/m1/s1
InChIKeyCSFDPYFLCJVWSO-CYBMUJFWSA-N
MW334.42 g/mol
LogP2.27
Rot. Bonds7

About 2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide

2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide (PubChem CID 95328311) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide
PubChem CID95328311
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide
SMILESC[C@H](CCN1CCCC1)NC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C17H26N4O3/c1-13(8-11-20-9-4-5-10-20)18-17(22)15-12-14(21(23)24)6-7-16(15)19(2)3/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,18,22)/t13-/m1/s1
InChIKeyCSFDPYFLCJVWSO-CYBMUJFWSA-N
XLogP2.27
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.27
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': '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-(7-pyrrolidin-1-ylheptyl)benzamide
CID 47074533
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-(dimethylamino)-N-[4-(2-morpholin-4-ylethyl)phenyl]-5-nitrobenzamide
CID 55906043
2-(dimethylamino)-N-methyl-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 18086709
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55341891
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
2-fluoro-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207742

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide?
The IUPAC name of 2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide (CID 95328311) is 2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide.
What is the SMILES notation for 2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide?
The canonical SMILES for 2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide is C[C@H](CCN1CCCC1)NC(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of 2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide?
The InChIKey is CSFDPYFLCJVWSO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-13(8-11-20-9-4-5-10-20)18-17(22)15-12-14(21(23)24)6-7-16(15)19(2)3/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,18,22)/t13-/m1/s1.
What are the key properties of 2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide?
2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide has a molecular weight of 334.42 g/mol, XLogP of 2.27, 7 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-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide is sourced from PubChem (CID 95328311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).