N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide

C14H21N3O3 — CID 82993205

IUPACN,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
SMILESCCC(CC)Nc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-5-11(6-2)15-12-8-7-10(14(18)16(3)4)9-13(12)17(19)20/h7-9,11,15H,5-6H2,1-4H3
InChIKeyUWYVMLVCMVITSB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.90
Rot. Bonds6

About N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide

N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide (PubChem CID 82993205) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
PubChem CID82993205
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
SMILESCCC(CC)Nc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-5-11(6-2)15-12-8-7-10(14(18)16(3)4)9-13(12)17(19)20/h7-9,11,15H,5-6H2,1-4H3
InChIKeyUWYVMLVCMVITSB-UHFFFAOYSA-N
XLogP2.90
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988962
4-(1-cyclopropylpropan-2-ylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82993209
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
4-chloro-N,N-dimethyl-3-(pentan-3-ylamino)benzamide
CID 43738776
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
CID 115644193
4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
N,N-dimethyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 82990261

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide?
The IUPAC name of N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide (CID 82993205) is N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide.
What is the SMILES notation for N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide?
The canonical SMILES for N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide is CCC(CC)Nc1ccc(C(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide?
The InChIKey is UWYVMLVCMVITSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-11(6-2)15-12-8-7-10(14(18)16(3)4)9-13(12)17(19)20/h7-9,11,15H,5-6H2,1-4H3.
What are the key properties of N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide?
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide has a molecular weight of 279.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide is sourced from PubChem (CID 82993205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).