N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide

C19H28N4O2 — CID 75592404

IUPACN'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)N(C)CC2NNC3CCCCC32)cc1
InChIInChI=1S/C19H28N4O2/c1-13-7-9-14(10-8-13)20-18(24)11-19(25)23(2)12-17-15-5-3-4-6-16(15)21-22-17/h7-10,15-17,21-22H,3-6,11-12H2,1-2H3,(H,20,24)
InChIKeyYRFAADNABVZPAK-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.82
Rot. Bonds5

About N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide

N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide (PubChem CID 75592404) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide
PubChem CID75592404
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC NameN'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)N(C)CC2NNC3CCCCC32)cc1
InChIInChI=1S/C19H28N4O2/c1-13-7-9-14(10-8-13)20-18(24)11-19(25)23(2)12-17-15-5-3-4-6-16(15)21-22-17/h7-10,15-17,21-22H,3-6,11-12H2,1-2H3,(H,20,24)
InChIKeyYRFAADNABVZPAK-UHFFFAOYSA-N
XLogP1.82
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 2672753
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
CID 75592105
N-(4-methylphenyl)-2-[methyl(pyrrolidin-3-yl)amino]acetamide;hydrochloride
CID 119922897
2-[acetyl(cyclopentyl)amino]-N-(4-methylphenyl)acetamide
CID 113159299
N-cyclopentyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetamide
CID 27171227
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]cyclopropane-1-carboxamide
CID 42907979
2-[(2-aminocyclohexyl)-methylamino]-N-(4-methylphenyl)acetamide
CID 102639899
N-cyclopropyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 5059734
2-[2-[cyclopentyl(ethyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 134060817
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8583021
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 2634483
2-[methyl-(4-oxocyclohexyl)amino]-N-(4-methylphenyl)acetamide
CID 79119762

Frequently Asked Questions

What is the IUPAC name of N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide?
The IUPAC name of N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide (CID 75592404) is N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide.
What is the SMILES notation for N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide?
The canonical SMILES for N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide is Cc1ccc(NC(=O)CC(=O)N(C)CC2NNC3CCCCC32)cc1.
What is the InChIKey of N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide?
The InChIKey is YRFAADNABVZPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13-7-9-14(10-8-13)20-18(24)11-19(25)23(2)12-17-15-5-3-4-6-16(15)21-22-17/h7-10,15-17,21-22H,3-6,11-12H2,1-2H3,(H,20,24).
What are the key properties of N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide?
N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide has a molecular weight of 344.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide is sourced from PubChem (CID 75592404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).