N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide

C24H30N4O4 — CID 112810272

IUPACN-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)Nc2ccccc2CN(C)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H30N4O4/c1-17-14-18(12-13-22(17)28(31)32)24(30)25-15-23(29)26-21-11-7-6-8-19(21)16-27(2)20-9-4-3-5-10-20/h6-8,11-14,20H,3-5,9-10,15-16H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyBAUONPOBUDZVIY-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.04
Rot. Bonds8

About N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide

N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide (PubChem CID 112810272) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
PubChem CID112810272
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC NameN-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)Nc2ccccc2CN(C)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H30N4O4/c1-17-14-18(12-13-22(17)28(31)32)24(30)25-15-23(29)26-21-11-7-6-8-19(21)16-27(2)20-9-4-3-5-10-20/h6-8,11-14,20H,3-5,9-10,15-16H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyBAUONPOBUDZVIY-UHFFFAOYSA-N
XLogP4.04
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.04
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

4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 31030423
3-[[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]acetyl]amino]-N-ethylbenzamide
CID 41391031
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 18146366
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 4783926
N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 27762262
3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8968886
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide
CID 52719201
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 31030404
N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 55711111
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-methylsulfinylbenzamide
CID 55552886

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide (CID 112810272) is N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(=O)Nc2ccccc2CN(C)C2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is BAUONPOBUDZVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-17-14-18(12-13-22(17)28(31)32)24(30)25-15-23(29)26-21-11-7-6-8-19(21)16-27(2)20-9-4-3-5-10-20/h6-8,11-14,20H,3-5,9-10,15-16H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide?
N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 438.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 112810272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).