4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide

C19H26N4O3 — CID 88538969

IUPAC4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide
SMILESC#CCN(C)c1cc(NC)c([N+](=O)[O-])cc1C(=O)NC1CCC(C)CC1
InChIInChI=1S/C19H26N4O3/c1-5-10-22(4)17-12-16(20-3)18(23(25)26)11-15(17)19(24)21-14-8-6-13(2)7-9-14/h1,11-14,20H,6-10H2,2-4H3,(H,21,24)
InChIKeyUBYHWHSQFFIGPA-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.01
Rot. Bonds6

About 4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide

4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide (PubChem CID 88538969) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide.

Molecular Properties

Compound Name4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide
PubChem CID88538969
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide
SMILESC#CCN(C)c1cc(NC)c([N+](=O)[O-])cc1C(=O)NC1CCC(C)CC1
InChIInChI=1S/C19H26N4O3/c1-5-10-22(4)17-12-16(20-3)18(23(25)26)11-15(17)19(24)21-14-8-6-13(2)7-9-14/h1,11-14,20H,6-10H2,2-4H3,(H,21,24)
InChIKeyUBYHWHSQFFIGPA-UHFFFAOYSA-N
XLogP3.01
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.01
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67957525
2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide
CID 67978119
5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666477
2-chloro-N-cyclopentyl-4-(methylamino)-5-nitrobenzamide
CID 59529848
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
5-amino-N-(4-methylcyclohexyl)-2-nitrobenzamide
CID 62156540
N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27020308
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
5-methyl-2-(methylamino)-N-(4-methylcyclohexyl)benzamide
CID 55083319
N-cyclopropyl-4-fluoro-2-methyl-5-nitrobenzamide
CID 156846136
N-cyclopropyl-3-nitro-2-(propylamino)benzamide
CID 112580551

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide?
The IUPAC name of 4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide (CID 88538969) is 4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide.
What is the SMILES notation for 4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide?
The canonical SMILES for 4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide is C#CCN(C)c1cc(NC)c([N+](=O)[O-])cc1C(=O)NC1CCC(C)CC1.
What is the InChIKey of 4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide?
The InChIKey is UBYHWHSQFFIGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-5-10-22(4)17-12-16(20-3)18(23(25)26)11-15(17)19(24)21-14-8-6-13(2)7-9-14/h1,11-14,20H,6-10H2,2-4H3,(H,21,24).
What are the key properties of 4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide?
4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide has a molecular weight of 358.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide is sourced from PubChem (CID 88538969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).