(2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol

C27H29NO2 — CID 14965643

IUPAC(2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol
SMILESC=C=C(OC)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-3-26(30-2)27(29)25(19-22-13-7-4-8-14-22)28(20-23-15-9-5-10-16-23)21-24-17-11-6-12-18-24/h4-18,25,27,29H,1,19-21H2,2H3/t25-,27-/m0/s1
InChIKeyGYZDTPDYRIGYBK-BDYUSTAISA-N
MW399.53 g/mol
LogP4.98
Rot. Bonds10

About (2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol

(2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol (PubChem CID 14965643) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol
PubChem CID14965643
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol
SMILESC=C=C(OC)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-3-26(30-2)27(29)25(19-22-13-7-4-8-14-22)28(20-23-15-9-5-10-16-23)21-24-17-11-6-12-18-24/h4-18,25,27,29H,1,19-21H2,2H3/t25-,27-/m0/s1
InChIKeyGYZDTPDYRIGYBK-BDYUSTAISA-N
XLogP4.98
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.98
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

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1,3-Diphenyl-3-piperidin-1-ylpropane-1,2-diol
CID 246952
3,4-Piperidinediol, 1,3-dimethyl-6-phenyl-, (3-alpha,4-beta,6-beta)-
CID 3043687
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051074
3,4-Piperidinediol, 1,3-dimethyl-6-phenyl-, hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051108
3,4-Piperidinediol, 3,4-dimethyl-6-phenyl-1-(phenylmethyl)-, (3-alpha,4-alpha,6-alpha)-
CID 3069450
(betaR)-beta-[Bis(phenylmethyl)amino]benzenepropanol
CID 16217014
6-[Bis(2-phenylethyl)amino]cyclohex-4-ene-1,2,3-triol
CID 44399401
1-(Cyclohex-3-en-1-ylmethoxy)-3-(dibenzylamino)propan-2-ol
CID 3152613
N,N-dibenzyl-3(S)-amino-1,2(S)-epoxy-4-phenylbutane
CID 9798180

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol?
The IUPAC name of (2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol (CID 14965643) is (2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol.
What is the SMILES notation for (2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol?
The canonical SMILES for (2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol is C=C=C(OC)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol?
The InChIKey is GYZDTPDYRIGYBK-BDYUSTAISA-N. The full InChI is InChI=1S/C27H29NO2/c1-3-26(30-2)27(29)25(19-22-13-7-4-8-14-22)28(20-23-15-9-5-10-16-23)21-24-17-11-6-12-18-24/h4-18,25,27,29H,1,19-21H2,2H3/t25-,27-/m0/s1.
What are the key properties of (2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol?
(2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol has a molecular weight of 399.53 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol is sourced from PubChem (CID 14965643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).