(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine

C27H39NOSi — CID 134813832

IUPAC(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine
SMILESC=C[C@H](N[C@H](C)c1ccccc1)/C(=C/CCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H39NOSi/c1-8-25(28-22(2)24-19-13-10-14-20-24)26(29-30(6,7)27(3,4)5)21-15-18-23-16-11-9-12-17-23/h8-14,16-17,19-22,25,28H,1,15,18H2,2-7H3/b26-21-/t22-,25+/m1/s1
InChIKeyWIZVYFSUZDUBQO-BVAWCNAGSA-N
MW421.70 g/mol
LogP7.43
Rot. Bonds10

About (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine

(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine (PubChem CID 134813832) has the molecular formula C27H39NOSi and a molecular weight of 421.70 g/mol. Its IUPAC name is (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine.

Molecular Properties

Compound Name(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine
PubChem CID134813832
Molecular FormulaC27H39NOSi
Molecular Weight421.70 g/mol
Exact Mass421.28
IUPAC Name(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine
SMILESC=C[C@H](N[C@H](C)c1ccccc1)/C(=C/CCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H39NOSi/c1-8-25(28-22(2)24-19-13-10-14-20-24)26(29-30(6,7)27(3,4)5)21-15-18-23-16-11-9-12-17-23/h8-14,16-17,19-22,25,28H,1,15,18H2,2-7H3/b26-21-/t22-,25+/m1/s1
InChIKeyWIZVYFSUZDUBQO-BVAWCNAGSA-N
XLogP7.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.70
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796
(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-(2-phenylethyl)pent-4-en-1-one
CID 134979384
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylpentanal
CID 53259150
tert-butyl-[(2E)-2,6-dimethyl-9-phenylnona-2,6-dienoxy]-dimethylsilane
CID 59479992
tert-butyl-dimethyl-[(3S)-4-phenylpent-1-en-3-yl]oxysilane
CID 154488375
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentan-2-ol
CID 67144308
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentan-3-ol
CID 57308546
tert-butyl-dimethyl-[(2S)-3-methylidene-5-phenylpentan-2-yl]oxysilane
CID 101349147
(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-phenylhex-5-en-3-ol
CID 101047793
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine?
The IUPAC name of (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine (CID 134813832) is (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine.
What is the SMILES notation for (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine?
The canonical SMILES for (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine is C=C[C@H](N[C@H](C)c1ccccc1)/C(=C/CCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine?
The InChIKey is WIZVYFSUZDUBQO-BVAWCNAGSA-N. The full InChI is InChI=1S/C27H39NOSi/c1-8-25(28-22(2)24-19-13-10-14-20-24)26(29-30(6,7)27(3,4)5)21-15-18-23-16-11-9-12-17-23/h8-14,16-17,19-22,25,28H,1,15,18H2,2-7H3/b26-21-/t22-,25+/m1/s1.
What are the key properties of (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine?
(3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine has a molecular weight of 421.70 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-4-[tert-butyl(dimethyl)silyl]oxy-7-phenyl-N-[(1R)-1-phenylethyl]hepta-1,4-dien-3-amine is sourced from PubChem (CID 134813832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).