4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid

C21H28N2O4 — CID 68726457

IUPAC4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid
SMILESCC(CCc1ccc(NCc2cccc(C(C)(C)O)c2)c(O)c1)NC(=O)O
InChIInChI=1S/C21H28N2O4/c1-14(23-20(25)26)7-8-15-9-10-18(19(24)12-15)22-13-16-5-4-6-17(11-16)21(2,3)27/h4-6,9-12,14,22-24,27H,7-8,13H2,1-3H3,(H,25,26)
InChIKeyGSJIPOHYFYECNN-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.82
Rot. Bonds8

About 4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid

4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid (PubChem CID 68726457) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid.

Molecular Properties

Compound Name4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid
PubChem CID68726457
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid
SMILESCC(CCc1ccc(NCc2cccc(C(C)(C)O)c2)c(O)c1)NC(=O)O
InChIInChI=1S/C21H28N2O4/c1-14(23-20(25)26)7-8-15-9-10-18(19(24)12-15)22-13-16-5-4-6-17(11-16)21(2,3)27/h4-6,9-12,14,22-24,27H,7-8,13H2,1-3H3,(H,25,26)
InChIKeyGSJIPOHYFYECNN-UHFFFAOYSA-N
XLogP3.82
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
CID 68727684
3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid
CID 68726047
1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 68729447
(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
CID 122044784
N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68731081
2,2-dimethyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51374320
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
2,2-dimethyl-3-[4-(3-methylphenyl)butan-2-ylamino]propanamide
CID 103917148
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]phenol
CID 106954168
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid?
The IUPAC name of 4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid (CID 68726457) is 4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid.
What is the SMILES notation for 4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid?
The canonical SMILES for 4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid is CC(CCc1ccc(NCc2cccc(C(C)(C)O)c2)c(O)c1)NC(=O)O.
What is the InChIKey of 4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid?
The InChIKey is GSJIPOHYFYECNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(23-20(25)26)7-8-15-9-10-18(19(24)12-15)22-13-16-5-4-6-17(11-16)21(2,3)27/h4-6,9-12,14,22-24,27H,7-8,13H2,1-3H3,(H,25,26).
What are the key properties of 4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid?
4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid has a molecular weight of 372.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid is sourced from PubChem (CID 68726457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).