N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide

C25H38N2O2 — CID 46232507

IUPACN-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide
SMILESCCCCCc1cc(NC(=O)CN(C)C)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C25H38N2O2/c1-7-8-9-10-18-14-21(26-23(28)16-27(5)6)24-19-13-17(2)11-12-20(19)25(3,4)29-22(24)15-18/h13-15,19-20H,7-12,16H2,1-6H3,(H,26,28)/t19-,20-/m1/s1
InChIKeyCEWGTMQVOUFERG-WOJBJXKFSA-N
MW398.59 g/mol
LogP5.53
Rot. Bonds7

About N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide

N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide (PubChem CID 46232507) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide
PubChem CID46232507
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC NameN-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide
SMILESCCCCCc1cc(NC(=O)CN(C)C)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C25H38N2O2/c1-7-8-9-10-18-14-21(26-23(28)16-27(5)6)24-19-13-17(2)11-12-20(19)25(3,4)29-22(24)15-18/h13-15,19-20H,7-12,16H2,1-6H3,(H,26,28)/t19-,20-/m1/s1
InChIKeyCEWGTMQVOUFERG-WOJBJXKFSA-N
XLogP5.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methoxyphenyl)piperidin-1-yl]-N-(m-tolyl)acetamide
CID 10472323
N-((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)acetamide
CID 46232611
1-[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-3-methylurea
CID 46232612
2-amino-N-[2-[1-(2,2-dimethylchromen-6-yl)ethenyl]-5-methoxyphenyl]acetamide
CID 168274806
2-(dimethylamino)-N-[5-methoxy-2-[1-(8-methoxy-2,2-dimethylchromen-5-yl)ethenyl]phenyl]acetamide
CID 168277650
2-(dimethylamino)-N-[2-[1-(2,2-dimethylchromen-6-yl)ethenyl]-5-methoxyphenyl]acetamide
CID 168278462
N-[2-[1-(2,2-dimethylchromen-6-yl)ethenyl]-5-methoxyphenyl]-2-(methylamino)acetamide
CID 168278903
N-[5-methoxy-2-[1-(8-methoxy-2,2-dimethylchromen-5-yl)ethenyl]phenyl]-2-(methylamino)acetamide
CID 168288448
8-(aminomethyl)-10-propoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 58424912
8-[(dimethylamino)methyl]-10-(2-methoxyethoxy)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 58424931
8-[(dimethylamino)methyl]-10-propoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 58425014
8-[(dimethylamino)methyl]-10-ethoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 67381233

Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide (CID 46232507) is N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide is CCCCCc1cc(NC(=O)CN(C)C)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide?
The InChIKey is CEWGTMQVOUFERG-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-7-8-9-10-18-14-21(26-23(28)16-27(5)6)24-19-13-17(2)11-12-20(19)25(3,4)29-22(24)15-18/h13-15,19-20H,7-12,16H2,1-6H3,(H,26,28)/t19-,20-/m1/s1.
What are the key properties of N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide?
N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide has a molecular weight of 398.59 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 46232507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).