N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide

C27H31NO2 — CID 141063928

IUPACN-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide
SMILESCc1ccc(C(CC(C)C)NC(=O)c2cccc(COc3ccccc3)c2)cc1C
InChIInChI=1S/C27H31NO2/c1-19(2)15-26(23-14-13-20(3)21(4)16-23)28-27(29)24-10-8-9-22(17-24)18-30-25-11-6-5-7-12-25/h5-14,16-17,19,26H,15,18H2,1-4H3,(H,28,29)
InChIKeyZQODVIYXPSHZBB-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.40
Rot. Bonds8

About N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide

N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide (PubChem CID 141063928) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide
PubChem CID141063928
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC NameN-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide
SMILESCc1ccc(C(CC(C)C)NC(=O)c2cccc(COc3ccccc3)c2)cc1C
InChIInChI=1S/C27H31NO2/c1-19(2)15-26(23-14-13-20(3)21(4)16-23)28-27(29)24-10-8-9-22(17-24)18-30-25-11-6-5-7-12-25/h5-14,16-17,19,26H,15,18H2,1-4H3,(H,28,29)
InChIKeyZQODVIYXPSHZBB-UHFFFAOYSA-N
XLogP6.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-methoxyphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide
CID 141169370
N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-3-[(4-phenylmethoxyphenyl)methoxy]benzamide
CID 141063892
3,4-dimethyl-N-(3-methyl-1-phenylbutyl)benzamide
CID 133160183
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-phenylmethoxybenzamide
CID 100568849
N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-(phenoxymethyl)benzamide
CID 141063881
3-phenylmethoxy-N-[(1S)-1-phenylpropyl]benzamide
CID 93234582
N-[1-(4-methoxyphenyl)-3-methylbutyl]-3,4-dimethylbenzamide
CID 133202746
3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
CID 3392443
3-[(4-bromophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
CID 4055006
3-[(4-propan-2-ylphenoxy)methyl]benzohydrazide
CID 840752
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-phenylmethoxybenzamide
CID 38005412
(2S)-4-methyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]pentanoic acid
CID 119360777

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide (CID 141063928) is N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide is Cc1ccc(C(CC(C)C)NC(=O)c2cccc(COc3ccccc3)c2)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide?
The InChIKey is ZQODVIYXPSHZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-19(2)15-26(23-14-13-20(3)21(4)16-23)28-27(29)24-10-8-9-22(17-24)18-30-25-11-6-5-7-12-25/h5-14,16-17,19,26H,15,18H2,1-4H3,(H,28,29).
What are the key properties of N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide?
N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide has a molecular weight of 401.55 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide is sourced from PubChem (CID 141063928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).