N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide

C28H33ClN2O4 — CID 68838662

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2cccc(CC(C)(C)NCC(O)c3cc(O)cc(O)c3)c2)cc1Cl
InChIInChI=1S/C28H33ClN2O4/c1-18-7-8-21(10-25(18)29)16-30-27(35)11-19-5-4-6-20(9-19)15-28(2,3)31-17-26(34)22-12-23(32)14-24(33)13-22/h4-10,12-14,26,31-34H,11,15-17H2,1-3H3,(H,30,35)
InChIKeyBTHGUCDWCFCSPU-UHFFFAOYSA-N
MW497.04 g/mol
LogP4.56
Rot. Bonds10

About N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide

N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide (PubChem CID 68838662) has the molecular formula C28H33ClN2O4 and a molecular weight of 497.04 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
PubChem CID68838662
Molecular FormulaC28H33ClN2O4
Molecular Weight497.04 g/mol
Exact Mass496.21
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2cccc(CC(C)(C)NCC(O)c3cc(O)cc(O)c3)c2)cc1Cl
InChIInChI=1S/C28H33ClN2O4/c1-18-7-8-21(10-25(18)29)16-30-27(35)11-19-5-4-6-20(9-19)15-28(2,3)31-17-26(34)22-12-23(32)14-24(33)13-22/h4-10,12-14,26,31-34H,11,15-17H2,1-3H3,(H,30,35)
InChIKeyBTHGUCDWCFCSPU-UHFFFAOYSA-N
XLogP4.56
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-propoxyethyl)acetamide
CID 68838640
N-(cyclohexylmethyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68837438
N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide
CID 90942421
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 68837397
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-ethoxypropyl)acetamide
CID 68840830
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 68841462
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243
2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide
CID 69221540
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[2-(4-methylphenyl)ethyl]benzamide
CID 143112752
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 11238023
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 68837753
N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 11238334

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide (CID 68838662) is N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide is Cc1ccc(CNC(=O)Cc2cccc(CC(C)(C)NCC(O)c3cc(O)cc(O)c3)c2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide?
The InChIKey is BTHGUCDWCFCSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O4/c1-18-7-8-21(10-25(18)29)16-30-27(35)11-19-5-4-6-20(9-19)15-28(2,3)31-17-26(34)22-12-23(32)14-24(33)13-22/h4-10,12-14,26,31-34H,11,15-17H2,1-3H3,(H,30,35).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide?
N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide has a molecular weight of 497.04 g/mol, XLogP of 4.56, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide is sourced from PubChem (CID 68838662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).