N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide

C25H32N2O3 — CID 110134038

IUPACN-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
SMILESCN(C)Cc1cc([C@H]2C[C@@H](NC(=O)c3ccccc3)[C@@H]3CCCC[C@H]3O2)ccc1O
InChIInChI=1S/C25H32N2O3/c1-27(2)16-19-14-18(12-13-22(19)28)24-15-21(20-10-6-7-11-23(20)30-24)26-25(29)17-8-4-3-5-9-17/h3-5,8-9,12-14,20-21,23-24,28H,6-7,10-11,15-16H2,1-2H3,(H,26,29)/t20-,21+,23+,24+/m0/s1
InChIKeyBWZCEGMPTQYZCN-XWVZOOPGSA-N
MW408.54 g/mol
LogP4.27
Rot. Bonds5

About N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide

N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide (PubChem CID 110134038) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
PubChem CID110134038
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
SMILESCN(C)Cc1cc([C@H]2C[C@@H](NC(=O)c3ccccc3)[C@@H]3CCCC[C@H]3O2)ccc1O
InChIInChI=1S/C25H32N2O3/c1-27(2)16-19-14-18(12-13-22(19)28)24-15-21(20-10-6-7-11-23(20)30-24)26-25(29)17-8-4-3-5-9-17/h3-5,8-9,12-14,20-21,23-24,28H,6-7,10-11,15-16H2,1-2H3,(H,26,29)/t20-,21+,23+,24+/m0/s1
InChIKeyBWZCEGMPTQYZCN-XWVZOOPGSA-N
XLogP4.27
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide (CID 110134038) is N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide is CN(C)Cc1cc([C@H]2C[C@@H](NC(=O)c3ccccc3)[C@@H]3CCCC[C@H]3O2)ccc1O.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
The InChIKey is BWZCEGMPTQYZCN-XWVZOOPGSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-27(2)16-19-14-18(12-13-22(19)28)24-15-21(20-10-6-7-11-23(20)30-24)26-25(29)17-8-4-3-5-9-17/h3-5,8-9,12-14,20-21,23-24,28H,6-7,10-11,15-16H2,1-2H3,(H,26,29)/t20-,21+,23+,24+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide?
N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide has a molecular weight of 408.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 110134038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).