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

C20H30N2O3 — CID 134705360

IUPACN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c(OC)c1
InChIInChI=1S/C20H30N2O3/c1-21(2)15-8-13-10-16(11-14(13)9-15)22(3)20(23)18-7-6-17(24-4)12-19(18)25-5/h6-7,12-16H,8-11H2,1-5H3/t13-,14+,15?,16?
InChIKeyMPPIULAULJUALR-PJPHBNEVSA-N
MW346.47 g/mol
LogP2.89
Rot. Bonds5

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

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide (PubChem CID 134705360) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
PubChem CID134705360
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c(OC)c1
InChIInChI=1S/C20H30N2O3/c1-21(2)15-8-13-10-16(11-14(13)9-15)22(3)20(23)18-7-6-17(24-4)12-19(18)25-5/h6-7,12-16H,8-11H2,1-5H3/t13-,14+,15?,16?
InChIKeyMPPIULAULJUALR-PJPHBNEVSA-N
XLogP2.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
CID 134712409
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide
CID 134704174
N-(2-bromocyclohexyl)-2,4-dimethoxy-N-methylbenzamide
CID 102638374
N-(2-aminocyclohexyl)-2,4-dimethoxy-N-methylbenzamide
CID 102638864
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide
CID 134704150
2,4-dimethoxy-N,N-di(propan-2-yl)benzamide
CID 801007
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide
CID 134711911
N-(azetidin-3-yl)-4-chloro-2-methoxy-N-methylbenzamide
CID 66187779
2-bromo-N-cyclopropyl-5-methoxy-N-methylbenzamide
CID 55026519
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
N-(2-bromoethyl)-N-cyclopentyl-2,4-dimethoxybenzamide
CID 80652711

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]-2,4-dimethoxy-N-methylbenzamide?
The IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide (CID 134705360) is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c(OC)c1.
What is the InChIKey of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide?
The InChIKey is MPPIULAULJUALR-PJPHBNEVSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-21(2)15-8-13-10-16(11-14(13)9-15)22(3)20(23)18-7-6-17(24-4)12-19(18)25-5/h6-7,12-16H,8-11H2,1-5H3/t13-,14+,15?,16?.
What are the key properties of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide?
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide has a molecular weight of 346.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 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]-2,4-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 134705360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).