N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide

C33H35NO3 — CID 145060856

IUPACN-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide
SMILESCCCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2cccc3ccccc23)cc1)C1CC1
InChIInChI=1S/C33H35NO3/c1-2-3-4-9-23-37-31-16-8-7-14-30(31)33(36)34(27-21-22-27)32(35)26-19-17-25(18-20-26)29-15-10-12-24-11-5-6-13-28(24)29/h5-8,10-20,27,33,36H,2-4,9,21-23H2,1H3
InChIKeyHIBJGPKOJSSYIV-UHFFFAOYSA-N
MW493.65 g/mol
LogP7.76
Rot. Bonds11

About N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide

N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide (PubChem CID 145060856) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide
PubChem CID145060856
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC NameN-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide
SMILESCCCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2cccc3ccccc23)cc1)C1CC1
InChIInChI=1S/C33H35NO3/c1-2-3-4-9-23-37-31-16-8-7-14-30(31)33(36)34(27-21-22-27)32(35)26-19-17-25(18-20-26)29-15-10-12-24-11-5-6-13-28(24)29/h5-8,10-20,27,33,36H,2-4,9,21-23H2,1H3
InChIKeyHIBJGPKOJSSYIV-UHFFFAOYSA-N
XLogP7.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid
CID 145060536
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 145060609
6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145061088
6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145060902
6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270749
4-(2-nonoxyphenyl)benzamide
CID 67822371
6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid
CID 130304044
N-cyclopropyl-2-(2-dodecoxyphenyl)-N-methylbutanamide
CID 22375575
N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide
CID 145060429
6-[2-[[cyclopropyl-[4-(2-methylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(3-methylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-(4-naphthalen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 158370208
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide
CID 145060556
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide?
The IUPAC name of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide (CID 145060856) is N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide.
What is the SMILES notation for N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide?
The canonical SMILES for N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide is CCCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2cccc3ccccc23)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide?
The InChIKey is HIBJGPKOJSSYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO3/c1-2-3-4-9-23-37-31-16-8-7-14-30(31)33(36)34(27-21-22-27)32(35)26-19-17-25(18-20-26)29-15-10-12-24-11-5-6-13-28(24)29/h5-8,10-20,27,33,36H,2-4,9,21-23H2,1H3.
What are the key properties of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide?
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide has a molecular weight of 493.65 g/mol, XLogP of 7.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-naphthalen-1-ylbenzamide is sourced from PubChem (CID 145060856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).