5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide

C21H24N2O — CID 163231816

IUPAC5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide
SMILESCc1ccc(N)cc1C(=O)NCc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H24N2O/c1-13-8-9-16(22)11-19(13)21(24)23-12-20-17-6-2-4-14(17)10-15-5-3-7-18(15)20/h8-11H,2-7,12,22H2,1H3,(H,23,24)
InChIKeyKOBRCEXAWBJKAN-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.48
Rot. Bonds3

About 5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide

5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide (PubChem CID 163231816) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide
PubChem CID163231816
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide
SMILESCc1ccc(N)cc1C(=O)NCc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H24N2O/c1-13-8-9-16(22)11-19(13)21(24)23-12-20-17-6-2-4-14(17)10-15-5-3-7-18(15)20/h8-11H,2-7,12,22H2,1H3,(H,23,24)
InChIKeyKOBRCEXAWBJKAN-UHFFFAOYSA-N
XLogP3.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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5-amino-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
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5-amino-2-methyl-N-(oxan-2-ylmethyl)benzamide;hydrochloride
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5-amino-2-methyl-N-(3-methylbut-2-enyl)benzamide
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5-amino-N-[[2-(methoxymethyl)phenyl]methyl]-2-methylbenzamide
CID 61292490

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide?
The IUPAC name of 5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide (CID 163231816) is 5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide.
What is the SMILES notation for 5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide?
The canonical SMILES for 5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide is Cc1ccc(N)cc1C(=O)NCc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide?
The InChIKey is KOBRCEXAWBJKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-13-8-9-16(22)11-19(13)21(24)23-12-20-17-6-2-4-14(17)10-15-5-3-7-18(15)20/h8-11H,2-7,12,22H2,1H3,(H,23,24).
What are the key properties of 5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide?
5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide has a molecular weight of 320.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethyl)-2-methylbenzamide is sourced from PubChem (CID 163231816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).