(2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol

C28H36N2O2 — CID 141047743

IUPAC(2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCCCCN(c1ccccc1)[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C28H36N2O2/c1-3-4-18-30(25-15-9-6-10-16-25)27(20-23-12-7-5-8-13-23)28(31)22-29-21-24-14-11-17-26(19-24)32-2/h5-17,19,27-29,31H,3-4,18,20-22H2,1-2H3/t27-,28+/m0/s1
InChIKeyRLZHOHYXAGFIDG-WUFINQPMSA-N
MW432.61 g/mol
LogP5.06
Rot. Bonds13

About (2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol

(2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol (PubChem CID 141047743) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
PubChem CID141047743
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name(2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
SMILESCCCCN(c1ccccc1)[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C28H36N2O2/c1-3-4-18-30(25-15-9-6-10-16-25)27(20-23-12-7-5-8-13-23)28(31)22-29-21-24-14-11-17-26(19-24)32-2/h5-17,19,27-29,31H,3-4,18,20-22H2,1-2H3/t27-,28+/m0/s1
InChIKeyRLZHOHYXAGFIDG-WUFINQPMSA-N
XLogP5.06
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N-(5-methoxypentyl)propane-1-sulfonamide
CID 154504440
N'-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N,N'-dipropylpentanediamide
CID 70145408
3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 68608077
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide
CID 68608672
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide
CID 25174713
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methyl-5-[propanoyl(propyl)amino]benzamide
CID 21094764
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(4-methoxyphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608069
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride
CID 172690704

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol (CID 141047743) is (2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol is CCCCN(c1ccccc1)[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1.
What is the InChIKey of (2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
The InChIKey is RLZHOHYXAGFIDG-WUFINQPMSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-3-4-18-30(25-15-9-6-10-16-25)27(20-23-12-7-5-8-13-23)28(31)22-29-21-24-14-11-17-26(19-24)32-2/h5-17,19,27-29,31H,3-4,18,20-22H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of (2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol?
(2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol has a molecular weight of 432.61 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol is sourced from PubChem (CID 141047743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).