(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide

C28H30N2O3 — CID 22840511

IUPAC(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@H]2/C=C/C(=O)NCCCc2ccncc2)c1
InChIInChI=1S/C28H30N2O3/c1-32-25-9-3-7-22(18-25)28(23-8-4-10-26(19-23)33-2)20-24(28)11-12-27(31)30-15-5-6-21-13-16-29-17-14-21/h3-4,7-14,16-19,24H,5-6,15,20H2,1-2H3,(H,30,31)/b12-11+/t24-/m1/s1
InChIKeyXDSDTSZXQZNXRZ-UWHSVAFCSA-N
MW442.56 g/mol
LogP4.71
Rot. Bonds10

About (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide

(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide (PubChem CID 22840511) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
PubChem CID22840511
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@H]2/C=C/C(=O)NCCCc2ccncc2)c1
InChIInChI=1S/C28H30N2O3/c1-32-25-9-3-7-22(18-25)28(23-8-4-10-26(19-23)33-2)20-24(28)11-12-27(31)30-15-5-6-21-13-16-29-17-14-21/h3-4,7-14,16-19,24H,5-6,15,20H2,1-2H3,(H,30,31)/b12-11+/t24-/m1/s1
InChIKeyXDSDTSZXQZNXRZ-UWHSVAFCSA-N
XLogP4.71
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
CID 22840518
(E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
CID 86742538
3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyrimidin-5-ylpentan-2-yl]prop-2-enamide
CID 57120987
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide
CID 57158870
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
CID 22840508
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 56979476
3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 57248764
(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate
CID 70374210
(E)-3-(2,5-dimethoxyphenyl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 51058064
1-(3-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
CID 5297462

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide (CID 22840511) is (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide is COc1cccc(C2(c3cccc(OC)c3)C[C@H]2/C=C/C(=O)NCCCc2ccncc2)c1.
What is the InChIKey of (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide?
The InChIKey is XDSDTSZXQZNXRZ-UWHSVAFCSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-32-25-9-3-7-22(18-25)28(23-8-4-10-26(19-23)33-2)20-24(28)11-12-27(31)30-15-5-6-21-13-16-29-17-14-21/h3-4,7-14,16-19,24H,5-6,15,20H2,1-2H3,(H,30,31)/b12-11+/t24-/m1/s1.
What are the key properties of (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide?
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide has a molecular weight of 442.56 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide is sourced from PubChem (CID 22840511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).