(4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol

C23H29NO2 — CID 134932799

IUPAC(4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol
SMILESC=C=C(OC)[C@H](O)[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO2/c1-5-21(26-4)23(25)22(18(2)3)24(16-19-12-8-6-9-13-19)17-20-14-10-7-11-15-20/h6-15,18,22-23,25H,1,16-17H2,2-4H3/t22-,23-/m0/s1
InChIKeyXQABYXJNQCPHPL-GOTSBHOMSA-N
MW351.49 g/mol
LogP4.39
Rot. Bonds9

About (4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol

(4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol (PubChem CID 134932799) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol.

Molecular Properties

Compound Name(4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol
PubChem CID134932799
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol
SMILESC=C=C(OC)[C@H](O)[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO2/c1-5-21(26-4)23(25)22(18(2)3)24(16-19-12-8-6-9-13-19)17-20-14-10-7-11-15-20/h6-15,18,22-23,25H,1,16-17H2,2-4H3/t22-,23-/m0/s1
InChIKeyXQABYXJNQCPHPL-GOTSBHOMSA-N
XLogP4.39
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967
1-(Dibenzylamino)-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 155765665
(3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol
CID 118738500
2-(Benzyl-methyl-amino)-cyclohexanol
CID 13816598
(2S)-2-[Bis(phenylmethyl)amino]-3-methyl-1-butanol
CID 10517107
1,3-Diphenyl-3-piperidin-1-ylpropane-1,2-diol
CID 246952
3-(Methyl(phenylmethyl)amino)-1,2-propanediol
CID 108434
(S)-(+)-2-(Dibenzylamino)-1-propanol
CID 11436768
(S)-2-(N,N-Dibenzylamino)-3-methylbutanol
CID 13949606
(4-Benzyl-6,6-dimethylmorpholin-2-YL)methanol
CID 71742813
6-[Bis(2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol
CID 44399401
(2R)-2-(dibenzylamino)butan-1-ol
CID 57400222

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol?
The IUPAC name of (4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol (CID 134932799) is (4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol.
What is the SMILES notation for (4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol?
The canonical SMILES for (4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol is C=C=C(OC)[C@H](O)[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol?
The InChIKey is XQABYXJNQCPHPL-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H29NO2/c1-5-21(26-4)23(25)22(18(2)3)24(16-19-12-8-6-9-13-19)17-20-14-10-7-11-15-20/h6-15,18,22-23,25H,1,16-17H2,2-4H3/t22-,23-/m0/s1.
What are the key properties of (4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol?
(4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol has a molecular weight of 351.49 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol is sourced from PubChem (CID 134932799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).