N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen

C27H34N2O — CID 178174544

IUPACN-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen
SMILESC=C1CCC(N(C)c2ccc(C)c(C(=O)N[C@H](C)c3cccc4c#cccc34)c2)C1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H28N2O.3H2/c1-18-12-14-22(16-18)29(4)23-15-13-19(2)26(17-23)27(30)28-20(3)24-11-7-9-21-8-5-6-10-25(21)24;;;/h6-7,9-11,13,15,17,20,22H,1,12,14,16H2,2-4H3,(H,28,30);3*1H/t20-,22?;;;/m1.../s1
InChIKeyVOLUJRHTJTWLGK-YTNHZEERSA-N
MW402.58 g/mol
LogP6.52
Rot. Bonds5

About N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen

N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen (PubChem CID 178174544) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen
PubChem CID178174544
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC NameN-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen
SMILESC=C1CCC(N(C)c2ccc(C)c(C(=O)N[C@H](C)c3cccc4c#cccc34)c2)C1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H28N2O.3H2/c1-18-12-14-22(16-18)29(4)23-15-13-19(2)26(17-23)27(30)28-20(3)24-11-7-9-21-8-5-6-10-25(21)24;;;/h6-7,9-11,13,15,17,20,22H,1,12,14,16H2,2-4H3,(H,28,30);3*1H/t20-,22?;;;/m1.../s1
InChIKeyVOLUJRHTJTWLGK-YTNHZEERSA-N
XLogP6.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;molecular hydrogen
CID 178174404
3-[3-[[(1R)-1-(1H-indol-4-yl)ethyl]carbamoyl]-N,4-dimethylanilino]azetidine-1-carboxylic acid
CID 174234532
5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(9H-carbazol-4-yl)ethyl]-2-methylbenzamide
CID 156907304
5-[azetidin-3-yl(methyl)amino]-2-methyl-N-(1-naphthalen-1-yl-2-oxobutyl)benzamide
CID 171990634
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[[(2S)-pyrrolidin-2-yl]methylamino]benzamide
CID 163231585
5-[hept-1-en-4-yl(methyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 178174489
(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide
CID 163231794
N-[1-(2-aminophenyl)ethyl]-2,5-dimethylbenzamide
CID 43297799
tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 164866070
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
2,5-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 31178331
2-methyl-5-[1-(4-methylpiperazin-2-yl)ethenylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231750

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen?
The IUPAC name of N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen (CID 178174544) is N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen.
What is the SMILES notation for N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen?
The canonical SMILES for N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen is C=C1CCC(N(C)c2ccc(C)c(C(=O)N[C@H](C)c3cccc4c#cccc34)c2)C1.[H][H].[H][H].[H][H].
What is the InChIKey of N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen?
The InChIKey is VOLUJRHTJTWLGK-YTNHZEERSA-N. The full InChI is InChI=1S/C27H28N2O.3H2/c1-18-12-14-22(16-18)29(4)23-15-13-19(2)26(17-23)27(30)28-20(3)24-11-7-9-21-8-5-6-10-25(21)24;;;/h6-7,9-11,13,15,17,20,22H,1,12,14,16H2,2-4H3,(H,28,30);3*1H/t20-,22?;;;/m1.../s1.
What are the key properties of N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen?
N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen has a molecular weight of 402.58 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5,6-didehydronaphthalen-1-yl)ethyl]-2-methyl-5-[methyl-(3-methylidenecyclopentyl)amino]benzamide;molecular hydrogen is sourced from PubChem (CID 178174544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).