ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide

C24H45NO4 — CID 168967177

IUPACethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide
SMILESCC.CC.Cc1ccc(C(=O)NCC(C)(C)CC(C)(C)OC(C)C)cc1.O=CO
InChIInChI=1S/C19H31NO2.2C2H6.CH2O2/c1-14(2)22-19(6,7)12-18(4,5)13-20-17(21)16-10-8-15(3)9-11-16;2*1-2;2-1-3/h8-11,14H,12-13H2,1-7H3,(H,20,21);2*1-2H3;1H,(H,2,3)
InChIKeyLUBNWOTYXBEUQL-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.10
Rot. Bonds7

About ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide

ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide (PubChem CID 168967177) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide.

Molecular Properties

Compound Nameethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide
PubChem CID168967177
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Nameethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide
SMILESCC.CC.Cc1ccc(C(=O)NCC(C)(C)CC(C)(C)OC(C)C)cc1.O=CO
InChIInChI=1S/C19H31NO2.2C2H6.CH2O2/c1-14(2)22-19(6,7)12-18(4,5)13-20-17(21)16-10-8-15(3)9-11-16;2*1-2;2-1-3/h8-11,14H,12-13H2,1-7H3,(H,20,21);2*1-2H3;1H,(H,2,3)
InChIKeyLUBNWOTYXBEUQL-UHFFFAOYSA-N
XLogP6.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
N-(5-deuterio-2,2-dimethylpent-4-enyl)-4-methylbenzamide
CID 102418687
N-(2-hydroxy-2-methylbutyl)-4-methylbenzamide
CID 65109665
N-(3-amino-2,2-dimethylpropyl)-4-propan-2-ylbenzamide
CID 115365755
N-(2-hydroxy-2-phenylpropyl)-4-methylbenzamide
CID 110663962
N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide
CID 115364498
4-methyl-N-(3-propan-2-yloxypropyl)benzamide
CID 58973544
4-methyl-N-[2-methyl-3-(methylamino)propyl]benzamide
CID 81479378
N-[2-(2-chloropropanoylamino)ethyl]-4-methylbenzamide
CID 54880790
N-(2,2-dimethylpentyl)-4-(methylamino)benzamide
CID 115161129
N-(5-hydroxy-2,2-dimethylpentyl)-4-propan-2-ylbenzamide
CID 103899537
methyl 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
CID 104644043

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide?
The IUPAC name of ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide (CID 168967177) is ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide.
What is the SMILES notation for ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide?
The canonical SMILES for ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide is CC.CC.Cc1ccc(C(=O)NCC(C)(C)CC(C)(C)OC(C)C)cc1.O=CO.
What is the InChIKey of ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide?
The InChIKey is LUBNWOTYXBEUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2.2C2H6.CH2O2/c1-14(2)22-19(6,7)12-18(4,5)13-20-17(21)16-10-8-15(3)9-11-16;2*1-2;2-1-3/h8-11,14H,12-13H2,1-7H3,(H,20,21);2*1-2H3;1H,(H,2,3).
What are the key properties of ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide?
ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide has a molecular weight of 411.63 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide is sourced from PubChem (CID 168967177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).