N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

C29H36N4O3 — CID 66960279

IUPACN-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)N[C@H](Cc2ccccc2)CN2CC(C)OC(C)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H36N4O3/c1-21-16-33(20-30-21)27-12-10-25(15-28(27)35-4)11-13-29(34)31-26(14-24-8-6-5-7-9-24)19-32-17-22(2)36-23(3)18-32/h5-13,15-16,20,22-23,26H,14,17-19H2,1-4H3,(H,31,34)/t22?,23?,26-/m1/s1
InChIKeyKTNFUFIMPMLIKL-QGPIEZSZSA-N
MW488.63 g/mol
LogP4.04
Rot. Bonds9

About N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (PubChem CID 66960279) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
PubChem CID66960279
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC NameN-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)N[C@H](Cc2ccccc2)CN2CC(C)OC(C)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H36N4O3/c1-21-16-33(20-30-21)27-12-10-25(15-28(27)35-4)11-13-29(34)31-26(14-24-8-6-5-7-9-24)19-32-17-22(2)36-23(3)18-32/h5-13,15-16,20,22-23,26H,14,17-19H2,1-4H3,(H,31,34)/t22?,23?,26-/m1/s1
InChIKeyKTNFUFIMPMLIKL-QGPIEZSZSA-N
XLogP4.04
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960110
(E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170803
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961666
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 66960246
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(E)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170948
(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170806
N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 123962202
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-(2-morpholin-4-yl-1-phenylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66960801

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (CID 66960279) is N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is COc1cc(C=CC(=O)N[C@H](Cc2ccccc2)CN2CC(C)OC(C)C2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is KTNFUFIMPMLIKL-QGPIEZSZSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-21-16-33(20-30-21)27-12-10-25(15-28(27)35-4)11-13-29(34)31-26(14-24-8-6-5-7-9-24)19-32-17-22(2)36-23(3)18-32/h5-13,15-16,20,22-23,26H,14,17-19H2,1-4H3,(H,31,34)/t22?,23?,26-/m1/s1.
What are the key properties of N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 488.63 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 66960279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).