2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide

C21H27N3O4 — CID 55890952

IUPAC2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)CCc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-14(2)28-18-10-7-16(8-11-18)6-5-15(3)23-21(25)19-13-17(24(26)27)9-12-20(19)22-4/h7-15,22H,5-6H2,1-4H3,(H,23,25)
InChIKeyIBAULBZUCXHSFK-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.17
Rot. Bonds9

About 2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide

2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide (PubChem CID 55890952) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide
PubChem CID55890952
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)CCc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H27N3O4/c1-14(2)28-18-10-7-16(8-11-18)6-5-15(3)23-21(25)19-13-17(24(26)27)9-12-20(19)22-4/h7-15,22H,5-6H2,1-4H3,(H,23,25)
InChIKeyIBAULBZUCXHSFK-UHFFFAOYSA-N
XLogP4.17
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.17
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

2-(methylamino)-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 115636044
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-(methylamino)-5-nitrobenzamide
CID 60661259
N-(1-cyclopropylethyl)-2-(methylamino)-5-nitrobenzamide
CID 47113861
N-(3-ethylpentan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 63837382
N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 60698893
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
CID 115729431
2-bromo-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyridine-3-carboxamide
CID 97223647
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
2-(methylamino)-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]acetamide
CID 119720978
N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 24544627
N-[1-(furan-2-yl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 18116900

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide?
The IUPAC name of 2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide (CID 55890952) is 2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide.
What is the SMILES notation for 2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide?
The canonical SMILES for 2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NC(C)CCc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide?
The InChIKey is IBAULBZUCXHSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)28-18-10-7-16(8-11-18)6-5-15(3)23-21(25)19-13-17(24(26)27)9-12-20(19)22-4/h7-15,22H,5-6H2,1-4H3,(H,23,25).
What are the key properties of 2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide?
2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide has a molecular weight of 385.46 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-nitro-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]benzamide is sourced from PubChem (CID 55890952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).