N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide

C24H29NO3 — CID 162843394

IUPACN-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
SMILESCO[C@H](CNC(=O)C=Cc1ccccc1)c1ccc(OCCC=C(C)C)cc1
InChIInChI=1S/C24H29NO3/c1-19(2)8-7-17-28-22-14-12-21(13-15-22)23(27-3)18-25-24(26)16-11-20-9-5-4-6-10-20/h4-6,8-16,23H,7,17-18H2,1-3H3,(H,25,26)/t23-/m1/s1
InChIKeyIBBVKHJRQTXWQU-HSZRJFAPSA-N
MW379.50 g/mol
LogP4.94
Rot. Bonds10

About N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide

N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide (PubChem CID 162843394) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
PubChem CID162843394
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC NameN-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
SMILESCO[C@H](CNC(=O)C=Cc1ccccc1)c1ccc(OCCC=C(C)C)cc1
InChIInChI=1S/C24H29NO3/c1-19(2)8-7-17-28-22-14-12-21(13-15-22)23(27-3)18-25-24(26)16-11-20-9-5-4-6-10-20/h4-6,8-16,23H,7,17-18H2,1-3H3,(H,25,26)/t23-/m1/s1
InChIKeyIBBVKHJRQTXWQU-HSZRJFAPSA-N
XLogP4.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxyphenyl)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 11186462
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
CID 11449811
N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
CID 75050400
(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11223344
(E)-N-hydroxy-3-[4-[1-methoxy-2-(4-phenylmethoxyphenyl)ethyl]phenyl]prop-2-enamide
CID 10408871
(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
CID 26903189
(E)-N-[(2R)-2-phenylpropyl]-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 9301543
(E)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 55337515
(E)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 11267400
(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 46798301
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 78778090

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide (CID 162843394) is N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide is CO[C@H](CNC(=O)C=Cc1ccccc1)c1ccc(OCCC=C(C)C)cc1.
What is the InChIKey of N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is IBBVKHJRQTXWQU-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H29NO3/c1-19(2)8-7-17-28-22-14-12-21(13-15-22)23(27-3)18-25-24(26)16-11-20-9-5-4-6-10-20/h4-6,8-16,23H,7,17-18H2,1-3H3,(H,25,26)/t23-/m1/s1.
What are the key properties of N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide?
N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 379.50 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methoxy-2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 162843394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).