N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide

C27H41N3O4 — CID 68841486

IUPACN-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide
SMILESCCN(CC)CCN(C)C(=O)Cc1cccc(CC(C)(C)NCC(O)c2cc(O)cc(O)c2)c1
InChIInChI=1S/C27H41N3O4/c1-6-30(7-2)12-11-29(5)26(34)14-20-9-8-10-21(13-20)18-27(3,4)28-19-25(33)22-15-23(31)17-24(32)16-22/h8-10,13,15-17,25,28,31-33H,6-7,11-12,14,18-19H2,1-5H3
InChIKeyIQCBWCQKZJRZFK-UHFFFAOYSA-N
MW471.64 g/mol
LogP3.08
Rot. Bonds13

About N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide

N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide (PubChem CID 68841486) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide
PubChem CID68841486
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC NameN-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide
SMILESCCN(CC)CCN(C)C(=O)Cc1cccc(CC(C)(C)NCC(O)c2cc(O)cc(O)c2)c1
InChIInChI=1S/C27H41N3O4/c1-6-30(7-2)12-11-29(5)26(34)14-20-9-8-10-21(13-20)18-27(3,4)28-19-25(33)22-15-23(31)17-24(32)16-22/h8-10,13,15-17,25,28,31-33H,6-7,11-12,14,18-19H2,1-5H3
InChIKeyIQCBWCQKZJRZFK-UHFFFAOYSA-N
XLogP3.08
TPSA96.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-propoxyethyl)acetamide
CID 68838640
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243
1-(4-acetylpiperazin-1-yl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]ethanone
CID 68837079
2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylacetamide
CID 11214051
N-(cyclohexylmethyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68837438
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 68841462
N-[(3-chloro-4-methylphenyl)methyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 68838662
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 68837753
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 68837397
5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
CID 3084673
N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide
CID 90942421

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide (CID 68841486) is N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide is CCN(CC)CCN(C)C(=O)Cc1cccc(CC(C)(C)NCC(O)c2cc(O)cc(O)c2)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide?
The InChIKey is IQCBWCQKZJRZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-6-30(7-2)12-11-29(5)26(34)14-20-9-8-10-21(13-20)18-27(3,4)28-19-25(33)22-15-23(31)17-24(32)16-22/h8-10,13,15-17,25,28,31-33H,6-7,11-12,14,18-19H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide?
N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide has a molecular weight of 471.64 g/mol, XLogP of 3.08, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 68841486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).