4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide

C34H48N2O3 — CID 98057797

IUPAC4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)cc2)cc1
InChIInChI=1S/C34H48N2O3/c1-5-6-7-8-9-10-11-12-21-39-30-19-15-26(16-20-30)31(37)35-28-17-13-27(14-18-28)32(38)36-25-34(4)23-29(36)22-33(2,3)24-34/h13-20,29H,5-12,21-25H2,1-4H3,(H,35,37)/t29-,34+/m0/s1
InChIKeyQLJMAZMVTODTPJ-ZBWWXOROSA-N
MW532.77 g/mol
LogP8.50
Rot. Bonds13

About 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide

4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide (PubChem CID 98057797) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide
PubChem CID98057797
Molecular FormulaC34H48N2O3
Molecular Weight532.77 g/mol
Exact Mass532.37
IUPAC Name4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)cc2)cc1
InChIInChI=1S/C34H48N2O3/c1-5-6-7-8-9-10-11-12-21-39-30-19-15-26(16-20-30)31(37)35-28-17-13-27(14-18-28)32(38)36-25-34(4)23-29(36)22-33(2,3)24-34/h13-20,29H,5-12,21-25H2,1-4H3,(H,35,37)/t29-,34+/m0/s1
InChIKeyQLJMAZMVTODTPJ-ZBWWXOROSA-N
XLogP8.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000
2-[4-(dimethylamino)piperidin-1-yl]-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11224464
N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 4951578
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
N-[4-(2-cyclohexylethoxy)phenyl]-4-heptoxybenzamide
CID 17137747
4-pentoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 17340246
4-[(4-butoxybenzoyl)amino]-N-methylbenzamide
CID 9164625

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide?
The IUPAC name of 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide (CID 98057797) is 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide.
What is the SMILES notation for 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide?
The canonical SMILES for 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide is CCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)cc2)cc1.
What is the InChIKey of 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide?
The InChIKey is QLJMAZMVTODTPJ-ZBWWXOROSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-5-6-7-8-9-10-11-12-21-39-30-19-15-26(16-20-30)31(37)35-28-17-13-27(14-18-28)32(38)36-25-34(4)23-29(36)22-33(2,3)24-34/h13-20,29H,5-12,21-25H2,1-4H3,(H,35,37)/t29-,34+/m0/s1.
What are the key properties of 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide?
4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide has a molecular weight of 532.77 g/mol, XLogP of 8.50, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide is sourced from PubChem (CID 98057797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).