N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide

C14H21N3O3 — CID 62681388

IUPACN-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide
SMILESCCC(C)N(CC)C(=O)c1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C14H21N3O3/c1-5-10(3)16(6-2)14(18)11-7-8-13(17(19)20)12(9-11)15-4/h7-10,15H,5-6H2,1-4H3
InChIKeyXKBXCRGZFNFBKW-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.90
Rot. Bonds6

About N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide

N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide (PubChem CID 62681388) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide
PubChem CID62681388
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide
SMILESCCC(C)N(CC)C(=O)c1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C14H21N3O3/c1-5-10(3)16(6-2)14(18)11-7-8-13(17(19)20)12(9-11)15-4/h7-10,15H,5-6H2,1-4H3
InChIKeyXKBXCRGZFNFBKW-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-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
CID 60829723
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
N-ethyl-3-hydroxy-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
CID 102741640
N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide
CID 62680324
N-[4-(dimethylamino)butan-2-yl]-3-(methylamino)-4-nitrobenzamide
CID 62681770
3-(methylamino)-4-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104765549
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522
N-(cyclopropylmethyl)-3-(methylamino)-4-nitro-N-propylbenzamide
CID 62682299
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854127

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide?
The IUPAC name of N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide (CID 62681388) is N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide is CCC(C)N(CC)C(=O)c1ccc([N+](=O)[O-])c(NC)c1.
What is the InChIKey of N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide?
The InChIKey is XKBXCRGZFNFBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-10(3)16(6-2)14(18)11-7-8-13(17(19)20)12(9-11)15-4/h7-10,15H,5-6H2,1-4H3.
What are the key properties of N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide?
N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide 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-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide is sourced from PubChem (CID 62681388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).