2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide

C26H40N2O2 — CID 147505485

IUPAC2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccccc1OCCCNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H40N2O2/c1-19(2)8-10-28-25(29)23-6-3-4-7-24(23)30-11-5-9-27-18-26-15-20-12-21(16-26)14-22(13-20)17-26/h3-4,6-7,19-22,27H,5,8-18H2,1-2H3,(H,28,29)
InChIKeyFIGDHJCWJCQRHE-UHFFFAOYSA-N
MW412.62 g/mol
LogP5.04
Rot. Bonds11

About 2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide

2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide (PubChem CID 147505485) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide
PubChem CID147505485
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccccc1OCCCNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H40N2O2/c1-19(2)8-10-28-25(29)23-6-3-4-7-24(23)30-11-5-9-27-18-26-15-20-12-21(16-26)14-22(13-20)17-26/h3-4,6-7,19-22,27H,5,8-18H2,1-2H3,(H,28,29)
InChIKeyFIGDHJCWJCQRHE-UHFFFAOYSA-N
XLogP5.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(2-phenylethyl)benzamide
CID 72703342
N-(3-aminobutyl)-2-ethoxybenzamide
CID 63253543
2-ethoxy-N-[3-(2-methylpropoxy)propyl]benzamide
CID 134042472
2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide
CID 72704374
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
N-[2-(1-adamantyloxy)ethyl]-2-methylsulfanylbenzamide
CID 3767855
2-propoxy-N-propylbenzamide
CID 58831728
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
N-[2-(1-adamantyl)ethyl]-2-bromobenzamide
CID 43008517
N-[2-(1-adamantyl)ethyl]-2-iodobenzamide
CID 23968567
N'-benzoyl-2-(3-methylbutoxy)benzohydrazide
CID 4944041

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide (CID 147505485) is 2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide is CC(C)CCNC(=O)c1ccccc1OCCCNCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide?
The InChIKey is FIGDHJCWJCQRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-19(2)8-10-28-25(29)23-6-3-4-7-24(23)30-11-5-9-27-18-26-15-20-12-21(16-26)14-22(13-20)17-26/h3-4,6-7,19-22,27H,5,8-18H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide?
2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide has a molecular weight of 412.62 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantylmethylamino)propoxy]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 147505485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).