5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide

C25H31N3O4 — CID 174537440

IUPAC5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide
SMILESCCC1C=CC=C[C@]1(O)Nc1ccc(CCNCC(O)c2ccc(O)c(C(N)=O)c2)cc1
InChIInChI=1S/C25H31N3O4/c1-2-19-5-3-4-13-25(19,32)28-20-9-6-17(7-10-20)12-14-27-16-23(30)18-8-11-22(29)21(15-18)24(26)31/h3-11,13,15,19,23,27-30,32H,2,12,14,16H2,1H3,(H2,26,31)/t19?,23?,25-/m1/s1
InChIKeyIDHXZSRQEWYUAO-WVSXHZKHSA-N
MW437.54 g/mol
LogP2.61
Rot. Bonds10

About 5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide

5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide (PubChem CID 174537440) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide
PubChem CID174537440
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide
SMILESCCC1C=CC=C[C@]1(O)Nc1ccc(CCNCC(O)c2ccc(O)c(C(N)=O)c2)cc1
InChIInChI=1S/C25H31N3O4/c1-2-19-5-3-4-13-25(19,32)28-20-9-6-17(7-10-20)12-14-27-16-23(30)18-8-11-22(29)21(15-18)24(26)31/h3-11,13,15,19,23,27-30,32H,2,12,14,16H2,1H3,(H2,26,31)/t19?,23?,25-/m1/s1
InChIKeyIDHXZSRQEWYUAO-WVSXHZKHSA-N
XLogP2.61
TPSA127.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide
CID 174733346
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 12814711
[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
CID 71158727
5-[2-[2,2-bis(4-methoxyphenyl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 70142955
5-[2-(4-anilinobutan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide
CID 54443827
5-[2-[3-(4-fluorophenyl)propylamino]-1-hydroxyethyl]-2-hydroxybenzoic acid
CID 21314019
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
2-hydroxy-5-[1-hydroxy-2-(4-phenylmethoxybutan-2-ylamino)ethyl]benzamide
CID 13116906
[(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium
CID 41097888
5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
CID 21389510

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide (CID 174537440) is 5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide is CCC1C=CC=C[C@]1(O)Nc1ccc(CCNCC(O)c2ccc(O)c(C(N)=O)c2)cc1.
What is the InChIKey of 5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide?
The InChIKey is IDHXZSRQEWYUAO-WVSXHZKHSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-2-19-5-3-4-13-25(19,32)28-20-9-6-17(7-10-20)12-14-27-16-23(30)18-8-11-22(29)21(15-18)24(26)31/h3-11,13,15,19,23,27-30,32H,2,12,14,16H2,1H3,(H2,26,31)/t19?,23?,25-/m1/s1.
What are the key properties of 5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide?
5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide has a molecular weight of 437.54 g/mol, XLogP of 2.61, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-[[(1R)-6-ethyl-1-hydroxycyclohexa-2,4-dien-1-yl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxybenzamide is sourced from PubChem (CID 174537440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).