3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea

C20H33N3O4 — CID 2663

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IUPAC3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIInChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
InChIKeyJOATXPAWOHTVSZ-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.89
Rot. Bonds9

About 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea

3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea (PubChem CID 2663) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea
PubChem CID2663
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
InChIInChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
InChIKeyJOATXPAWOHTVSZ-UHFFFAOYSA-N
XLogP2.89
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Acebutolol Hydrochloride
CID 441307
Acebutolol
CID 1978
Celiprolol Hydrochloride
CID 42373
Diacetolol
CID 50894
Acebutolol, (S)-
CID 155083
N 111
CID 21122811
1-(5-Amino-2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)ethanone
CID 148785
Diacetolol hydrochloride
CID 50893
Methyl 2-[2-Hydroxy-3-[N-[2-[N-(phenylaminocarbonyl)amino]ethyl]amino]propoxy]benzoate
CID 13030944
3-[[[[4-[(2S)-3-Hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]amino]carbonyl]amino]benzoic acid
CID 44392230
N-(3-(methylcarbamoyl)phenyl)-4-(o-tolyloxy)piperidine-1-carboxamide
CID 44577543
Nbp-801
CID 148787

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea?
The IUPAC name of 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea (CID 2663) is 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1.
What is the InChIKey of 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea?
The InChIKey is JOATXPAWOHTVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26).
What are the key properties of 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea?
3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea has a molecular weight of 379.50 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea is sourced from PubChem (CID 2663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).