N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide

C27H31NO4 — CID 21024464

IUPACN-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide
SMILESCOc1cc(CO)cc(OC)c1-c1ccc(CC(C)NC(=O)c2c(C)cccc2C)cc1
InChIInChI=1S/C27H31NO4/c1-17-7-6-8-18(2)25(17)27(30)28-19(3)13-20-9-11-22(12-10-20)26-23(31-4)14-21(16-29)15-24(26)32-5/h6-12,14-15,19,29H,13,16H2,1-5H3,(H,28,30)
InChIKeyHKSNNOXVISRPTB-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.84
Rot. Bonds8

About N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide

N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide (PubChem CID 21024464) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide
PubChem CID21024464
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC NameN-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide
SMILESCOc1cc(CO)cc(OC)c1-c1ccc(CC(C)NC(=O)c2c(C)cccc2C)cc1
InChIInChI=1S/C27H31NO4/c1-17-7-6-8-18(2)25(17)27(30)28-19(3)13-20-9-11-22(12-10-20)26-23(31-4)14-21(16-29)15-24(26)32-5/h6-12,14-15,19,29H,13,16H2,1-5H3,(H,28,30)
InChIKeyHKSNNOXVISRPTB-UHFFFAOYSA-N
XLogP4.84
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide with MolForge

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Related Compounds

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
methyl (2S)-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-methylpropanoate
CID 170645609
4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 142344086
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(2-hydroxyethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 54075239
N-[(2S)-1-hydroxypropan-2-yl]-2,6-dimethylbenzamide
CID 103820772
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoate
CID 66843036
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate
CID 66843415
4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenol
CID 22669970
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
3-amino-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]benzamide
CID 119777160
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide?
The IUPAC name of N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide (CID 21024464) is N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide is COc1cc(CO)cc(OC)c1-c1ccc(CC(C)NC(=O)c2c(C)cccc2C)cc1.
What is the InChIKey of N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide?
The InChIKey is HKSNNOXVISRPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-17-7-6-8-18(2)25(17)27(30)28-19(3)13-20-9-11-22(12-10-20)26-23(31-4)14-21(16-29)15-24(26)32-5/h6-12,14-15,19,29H,13,16H2,1-5H3,(H,28,30).
What are the key properties of N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide?
N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide has a molecular weight of 433.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propan-2-yl]-2,6-dimethylbenzamide is sourced from PubChem (CID 21024464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).