N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide

C13H18N4O4 — CID 82990657

IUPACN,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide
SMILESCNC(=O)CCNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-14-12(18)6-7-15-10-8-9(13(19)16(2)3)4-5-11(10)17(20)21/h4-5,8,15H,6-7H2,1-3H3,(H,14,18)
InChIKeyWGPPSYWQIUZEFG-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.84
Rot. Bonds6

About N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide

N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide (PubChem CID 82990657) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide
PubChem CID82990657
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide
SMILESCNC(=O)CCNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-14-12(18)6-7-15-10-8-9(13(19)16(2)3)4-5-11(10)17(20)21/h4-5,8,15H,6-7H2,1-3H3,(H,14,18)
InChIKeyWGPPSYWQIUZEFG-UHFFFAOYSA-N
XLogP0.84
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
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

N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988689
N,N-dimethyl-3-(3-methylsulfanylpropylamino)-4-nitrobenzamide
CID 82988556
3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82990387
3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82994972
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988962
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82990886
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide?
The IUPAC name of N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide (CID 82990657) is N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide.
What is the SMILES notation for N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide?
The canonical SMILES for N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide is CNC(=O)CCNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide?
The InChIKey is WGPPSYWQIUZEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-14-12(18)6-7-15-10-8-9(13(19)16(2)3)4-5-11(10)17(20)21/h4-5,8,15H,6-7H2,1-3H3,(H,14,18).
What are the key properties of N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide?
N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide is sourced from PubChem (CID 82990657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).