3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide

C28H33N3O3 — CID 57158870

IUPAC3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C=CC(=O)N[C@@H](C)CCCc2ncc[nH]2)c1
InChIInChI=1S/C28H33N3O3/c1-20(7-4-12-26-29-15-16-30-26)31-27(32)14-13-23-19-28(23,21-8-5-10-24(17-21)33-2)22-9-6-11-25(18-22)34-3/h5-6,8-11,13-18,20,23H,4,7,12,19H2,1-3H3,(H,29,30)(H,31,32)/t20-,23-/m0/s1
InChIKeyFCKHAYOTSZLBDK-REWPJTCUSA-N
MW459.59 g/mol
LogP4.82
Rot. Bonds11

About 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide

3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide (PubChem CID 57158870) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide
PubChem CID57158870
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide
SMILESCOc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C=CC(=O)N[C@@H](C)CCCc2ncc[nH]2)c1
InChIInChI=1S/C28H33N3O3/c1-20(7-4-12-26-29-15-16-30-26)31-27(32)14-13-23-19-28(23,21-8-5-10-24(17-21)33-2)22-9-6-11-25(18-22)34-3/h5-6,8-11,13-18,20,23H,4,7,12,19H2,1-3H3,(H,29,30)(H,31,32)/t20-,23-/m0/s1
InChIKeyFCKHAYOTSZLBDK-REWPJTCUSA-N
XLogP4.82
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-(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
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
CID 22840511
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
CID 22840518
(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 22840563
3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide
CID 57080889
(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate
CID 70374210
N-[2-(1H-imidazol-2-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 115620121
1-(1H-imidazol-2-yl)-3-(3-methoxyphenyl)propan-2-one
CID 43162782
N-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54976078

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide?
The IUPAC name of 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide (CID 57158870) is 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide?
The canonical SMILES for 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide is COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C=CC(=O)N[C@@H](C)CCCc2ncc[nH]2)c1.
What is the InChIKey of 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide?
The InChIKey is FCKHAYOTSZLBDK-REWPJTCUSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-20(7-4-12-26-29-15-16-30-26)31-27(32)14-13-23-19-28(23,21-8-5-10-24(17-21)33-2)22-9-6-11-25(18-22)34-3/h5-6,8-11,13-18,20,23H,4,7,12,19H2,1-3H3,(H,29,30)(H,31,32)/t20-,23-/m0/s1.
What are the key properties of 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide?
3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide has a molecular weight of 459.59 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-(1H-imidazol-2-yl)pentan-2-yl]prop-2-enamide is sourced from PubChem (CID 57158870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).