N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid

C31H37NO5 — CID 145060536

IUPACN-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid
SMILESCCCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccccc2C)cc1)C1CC1.O=CO
InChIInChI=1S/C30H35NO3.CH2O2/c1-3-4-5-10-21-34-28-14-9-8-13-27(28)30(33)31(25-19-20-25)29(32)24-17-15-23(16-18-24)26-12-7-6-11-22(26)2;2-1-3/h6-9,11-18,25,30,33H,3-5,10,19-21H2,1-2H3;1H,(H,2,3)
InChIKeyDAZHHBYCFPEGNF-UHFFFAOYSA-N
MW503.64 g/mol
LogP6.62
Rot. Bonds11

About N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid

N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid (PubChem CID 145060536) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid
PubChem CID145060536
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC NameN-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid
SMILESCCCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccccc2C)cc1)C1CC1.O=CO
InChIInChI=1S/C30H35NO3.CH2O2/c1-3-4-5-10-21-34-28-14-9-8-13-27(28)30(33)31(25-19-20-25)29(32)24-17-15-23(16-18-24)26-12-7-6-11-22(26)2;2-1-3/h6-9,11-18,25,30,33H,3-5,10,19-21H2,1-2H3;1H,(H,2,3)
InChIKeyDAZHHBYCFPEGNF-UHFFFAOYSA-N
XLogP6.62
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-naphthalen-1-ylbenzamide
CID 145060856
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
4-(2-nonoxyphenyl)benzamide
CID 67822371
formic acid;4-(furan-3-yl)-N-[(2-hexoxyphenyl)-hydroxymethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 145060830
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
(E)-6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-hydroxymethyl]phenoxy]hex-4-enoic acid
CID 145060846
6-[2-[[cyclopropyl-[4-(2,3-dimethylphenyl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270868
N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopropyl)-4-[2-(trifluoromethyl)phenyl]benzamide
CID 145060556

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid?
The IUPAC name of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid (CID 145060536) is N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid.
What is the SMILES notation for N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid?
The canonical SMILES for N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid is CCCCCCOc1ccccc1C(O)N(C(=O)c1ccc(-c2ccccc2C)cc1)C1CC1.O=CO.
What is the InChIKey of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid?
The InChIKey is DAZHHBYCFPEGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3.CH2O2/c1-3-4-5-10-21-34-28-14-9-8-13-27(28)30(33)31(25-19-20-25)29(32)24-17-15-23(16-18-24)26-12-7-6-11-22(26)2;2-1-3/h6-9,11-18,25,30,33H,3-5,10,19-21H2,1-2H3;1H,(H,2,3).
What are the key properties of N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid?
N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid has a molecular weight of 503.64 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2-hexoxyphenyl)-hydroxymethyl]-4-(2-methylphenyl)benzamide;formic acid is sourced from PubChem (CID 145060536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).