2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide

C20H28N4O2 — CID 50951272

IUPAC2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide
SMILESCCC(Nc1cccc(OC)c1)C(=O)N(C)Cc1n[nH]c2c1CCCC2
InChIInChI=1S/C20H28N4O2/c1-4-17(21-14-8-7-9-15(12-14)26-3)20(25)24(2)13-19-16-10-5-6-11-18(16)22-23-19/h7-9,12,17,21H,4-6,10-11,13H2,1-3H3,(H,22,23)
InChIKeyQAIIGUQBCMJCEN-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.15
Rot. Bonds7

About 2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide

2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide (PubChem CID 50951272) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide
PubChem CID50951272
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide
SMILESCCC(Nc1cccc(OC)c1)C(=O)N(C)Cc1n[nH]c2c1CCCC2
InChIInChI=1S/C20H28N4O2/c1-4-17(21-14-8-7-9-15(12-14)26-3)20(25)24(2)13-19-16-10-5-6-11-18(16)22-23-19/h7-9,12,17,21H,4-6,10-11,13H2,1-3H3,(H,22,23)
InChIKeyQAIIGUQBCMJCEN-UHFFFAOYSA-N
XLogP3.15
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-2-hydroxy-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 91760765
3-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
CID 122558422
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
CID 45180342
3-(5-acetyl-2-methoxyphenyl)-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
CID 72842905
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-hydroxyphenyl)-N-methylbenzamide
CID 119061772
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CID 110089442
2-(3-methoxyanilino)-N-(2-piperidin-1-ylethyl)butanamide
CID 46985963
3-(4-methoxyphenyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 50977161
3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 46964164
2-[(3-methoxyphenoxy)methyl]-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42289594
(2R)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125445973
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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide?
The IUPAC name of 2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide (CID 50951272) is 2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide.
What is the SMILES notation for 2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide?
The canonical SMILES for 2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide is CCC(Nc1cccc(OC)c1)C(=O)N(C)Cc1n[nH]c2c1CCCC2.
What is the InChIKey of 2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide?
The InChIKey is QAIIGUQBCMJCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-17(21-14-8-7-9-15(12-14)26-3)20(25)24(2)13-19-16-10-5-6-11-18(16)22-23-19/h7-9,12,17,21H,4-6,10-11,13H2,1-3H3,(H,22,23).
What are the key properties of 2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide?
2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide has a molecular weight of 356.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)butanamide is sourced from PubChem (CID 50951272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).