N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide

C18H27N3O2 — CID 134711911

IUPACN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3cc(O)ccc3N)C[C@@H]2C1
InChIInChI=1S/C18H27N3O2/c1-20(2)13-6-11-8-14(9-12(11)7-13)21(3)18(23)16-10-15(22)4-5-17(16)19/h4-5,10-14,22H,6-9,19H2,1-3H3/t11-,12+,13?,14?
InChIKeyPZXPIAYJYGBZGH-VTXSZYRJSA-N
MW317.43 g/mol
LogP2.17
Rot. Bonds3

About N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide (PubChem CID 134711911) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide
PubChem CID134711911
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3cc(O)ccc3N)C[C@@H]2C1
InChIInChI=1S/C18H27N3O2/c1-20(2)13-6-11-8-14(9-12(11)7-13)21(3)18(23)16-10-15(22)4-5-17(16)19/h4-5,10-14,22H,6-9,19H2,1-3H3/t11-,12+,13?,14?
InChIKeyPZXPIAYJYGBZGH-VTXSZYRJSA-N
XLogP2.17
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide
CID 134704174
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide
CID 134704150
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
CID 134705360
N-cyclopropyl-2,5-dihydroxy-N-methylbenzamide
CID 107722324
2-amino-N-cyclopentyl-N,5-dimethylbenzamide
CID 62509333
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dihydroxy-N-methylbenzamide
CID 61232206
2-amino-N-(cyclobutylmethyl)-5-hydroxy-N-methylbenzamide
CID 107075183
N-(azetidin-3-yl)-2,5-dihydroxy-N-methylbenzamide
CID 107725203
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide
CID 134697114
2-amino-5-hydroxy-N-(3-hydroxyphenyl)-N-methylbenzamide
CID 107733144
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylquinoxaline-2-carboxamide
CID 134696118
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-3-carboxamide
CID 134705782

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide?
The IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide (CID 134711911) is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide?
The canonical SMILES for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)c3cc(O)ccc3N)C[C@@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide?
The InChIKey is PZXPIAYJYGBZGH-VTXSZYRJSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-20(2)13-6-11-8-14(9-12(11)7-13)21(3)18(23)16-10-15(22)4-5-17(16)19/h4-5,10-14,22H,6-9,19H2,1-3H3/t11-,12+,13?,14?.
What are the key properties of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide?
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide has a molecular weight of 317.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide is sourced from PubChem (CID 134711911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).