3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide

C30H39N3O3 — CID 71521401

IUPAC3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
SMILESCCN(CC)Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)c2ccccc2)ccc1O
InChIInChI=1S/C30H39N3O3/c1-4-33(5-2)21-26-19-25(16-17-28(26)34)30(36)32-27(18-23-12-8-6-9-13-23)29(35)20-31-22(3)24-14-10-7-11-15-24/h6-17,19,22,27,29,31,34-35H,4-5,18,20-21H2,1-3H3,(H,32,36)/t22-,27+,29-/m1/s1
InChIKeyGZDCJGFPECYNQM-KBKXWFDOSA-N
MW489.66 g/mol
LogP4.29
Rot. Bonds13

About 3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide

3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide (PubChem CID 71521401) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
PubChem CID71521401
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
SMILESCCN(CC)Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)c2ccccc2)ccc1O
InChIInChI=1S/C30H39N3O3/c1-4-33(5-2)21-26-19-25(16-17-28(26)34)30(36)32-27(18-23-12-8-6-9-13-23)29(35)20-31-22(3)24-14-10-7-11-15-24/h6-17,19,22,27,29,31,34-35H,4-5,18,20-21H2,1-3H3,(H,32,36)/t22-,27+,29-/m1/s1
InChIKeyGZDCJGFPECYNQM-KBKXWFDOSA-N
XLogP4.29
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

Labetalol
CID 3869
Labetalol Hydrochloride
CID 71412
(+)-Labetalol
CID 134044
Dilevalol Hydrochloride
CID 636407
AH 3474
CID 161394
(R)-N-benzyl-2-(3-(2-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)ethyl)phenyl)acetamide
CID 11247541
(R)-N-benzyl-2-(3-(2-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)-2-methylpropyl)phenyl)acetamide
CID 11259765
N-benzyl-2-(3-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)propyl)phenyl)acetamide
CID 44425580
2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carbamoyl]phenyl}-2-hydroxybutyl)-N-(2-hydroxyethyl)-N-[2-(4-hydroxyphenyl)propan-2-yl]-5-methylbenzamide
CID 461075
(R*,S*)-(1)-5-(1-Hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)salicylamide
CID 3046034
N1-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methoxybenzylamino)butan-2-yl)-5-(1-hydroxyethyl)-N3,N3-dipropylisophthalamide
CID 16061967
3-(((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-phenylbutan-2-yl)carbamoyl)-5-(dipropylcarbamoyl)benzoic acid
CID 21085652

Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide?
The IUPAC name of 3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide (CID 71521401) is 3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide?
The canonical SMILES for 3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide is CCN(CC)Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)c2ccccc2)ccc1O.
What is the InChIKey of 3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide?
The InChIKey is GZDCJGFPECYNQM-KBKXWFDOSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-4-33(5-2)21-26-19-25(16-17-28(26)34)30(36)32-27(18-23-12-8-6-9-13-23)29(35)20-31-22(3)24-14-10-7-11-15-24/h6-17,19,22,27,29,31,34-35H,4-5,18,20-21H2,1-3H3,(H,32,36)/t22-,27+,29-/m1/s1.
What are the key properties of 3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide?
3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide has a molecular weight of 489.66 g/mol, XLogP of 4.29, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 71521401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).