N-(1-adamantyl)-3,4-dipentoxybenzamide

C27H41NO3 — CID 44759498

IUPACN-(1-adamantyl)-3,4-dipentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OCCCCC
InChIInChI=1S/C27H41NO3/c1-3-5-7-11-30-24-10-9-23(16-25(24)31-12-8-6-4-2)26(29)28-27-17-20-13-21(18-27)15-22(14-20)19-27/h9-10,16,20-22H,3-8,11-15,17-19H2,1-2H3,(H,28,29)
InChIKeyHFKUEIGQGFOOAQ-UHFFFAOYSA-N
MW427.63 g/mol
LogP6.52
Rot. Bonds12

About N-(1-adamantyl)-3,4-dipentoxybenzamide

N-(1-adamantyl)-3,4-dipentoxybenzamide (PubChem CID 44759498) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is N-(1-adamantyl)-3,4-dipentoxybenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3,4-dipentoxybenzamide
PubChem CID44759498
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC NameN-(1-adamantyl)-3,4-dipentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OCCCCC
InChIInChI=1S/C27H41NO3/c1-3-5-7-11-30-24-10-9-23(16-25(24)31-12-8-6-4-2)26(29)28-27-17-20-13-21(18-27)15-22(14-20)19-27/h9-10,16,20-22H,3-8,11-15,17-19H2,1-2H3,(H,28,29)
InChIKeyHFKUEIGQGFOOAQ-UHFFFAOYSA-N
XLogP6.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
3,4-di(tridecoxy)benzoic acid
CID 66940296
pentyl 4-(1-adamantylcarbamoylamino)benzoate
CID 11338104
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide
CID 101427382
N-(1-adamantyl)-4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]benzamide
CID 127042644
1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea
CID 108896002
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036
3-methoxy-N-[2-[(3-methoxy-4-octoxybenzoyl)amino]cyclopentyl]-4-octoxybenzamide
CID 54538637
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3,4-dipentoxybenzamide?
The IUPAC name of N-(1-adamantyl)-3,4-dipentoxybenzamide (CID 44759498) is N-(1-adamantyl)-3,4-dipentoxybenzamide.
What is the SMILES notation for N-(1-adamantyl)-3,4-dipentoxybenzamide?
The canonical SMILES for N-(1-adamantyl)-3,4-dipentoxybenzamide is CCCCCOc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OCCCCC.
What is the InChIKey of N-(1-adamantyl)-3,4-dipentoxybenzamide?
The InChIKey is HFKUEIGQGFOOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-3-5-7-11-30-24-10-9-23(16-25(24)31-12-8-6-4-2)26(29)28-27-17-20-13-21(18-27)15-22(14-20)19-27/h9-10,16,20-22H,3-8,11-15,17-19H2,1-2H3,(H,28,29).
What are the key properties of N-(1-adamantyl)-3,4-dipentoxybenzamide?
N-(1-adamantyl)-3,4-dipentoxybenzamide has a molecular weight of 427.63 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3,4-dipentoxybenzamide is sourced from PubChem (CID 44759498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).