(E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol

C28H33NO — CID 102427916

IUPAC(E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol
SMILESCC(C)C[C@@H]([C@@H](O)/C=C/c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33NO/c1-23(2)20-27(28(30)19-18-24-12-6-3-7-13-24)29(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26/h3-19,23,27-28,30H,20-22H2,1-2H3/b19-18+/t27-,28-/m0/s1
InChIKeyAGFWRAWBZXDVQA-JTTKXWLOSA-N
MW399.58 g/mol
LogP6.18
Rot. Bonds10

About (E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol

(E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol (PubChem CID 102427916) has the molecular formula C28H33NO and a molecular weight of 399.58 g/mol. Its IUPAC name is (E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol.

Molecular Properties

Compound Name(E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol
PubChem CID102427916
Molecular FormulaC28H33NO
Molecular Weight399.58 g/mol
Exact Mass399.26
IUPAC Name(E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol
SMILESCC(C)C[C@@H]([C@@H](O)/C=C/c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33NO/c1-23(2)20-27(28(30)19-18-24-12-6-3-7-13-24)29(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26/h3-19,23,27-28,30H,20-22H2,1-2H3/b19-18+/t27-,28-/m0/s1
InChIKeyAGFWRAWBZXDVQA-JTTKXWLOSA-N
XLogP6.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-cyclopenta-2,4-dien-1-yl-2-(dibenzylamino)-4-methylpentan-1-ol
CID 101059761
benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enoate
CID 134904469
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087
(E,2S,3R)-N,N-dibenzyl-3-hydroxy-5-phenyl-2-prop-2-enylpent-4-eneselenoamide
CID 11145187
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
(E,3R,4S)-5,5-dimethoxy-4-methyl-1-phenylpent-1-en-3-ol
CID 102022397
(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322
[(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate
CID 10624516
(E,2S)-N,N-dibenzyl-2-hydroxy-4-phenylbut-3-enamide
CID 138982111
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986
(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908

Frequently Asked Questions

What is the IUPAC name of (E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol?
The IUPAC name of (E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol (CID 102427916) is (E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol.
What is the SMILES notation for (E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol?
The canonical SMILES for (E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol is CC(C)C[C@@H]([C@@H](O)/C=C/c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol?
The InChIKey is AGFWRAWBZXDVQA-JTTKXWLOSA-N. The full InChI is InChI=1S/C28H33NO/c1-23(2)20-27(28(30)19-18-24-12-6-3-7-13-24)29(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26/h3-19,23,27-28,30H,20-22H2,1-2H3/b19-18+/t27-,28-/m0/s1.
What are the key properties of (E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol?
(E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol has a molecular weight of 399.58 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol is sourced from PubChem (CID 102427916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).