N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide

C27H30N4O5 — CID 58740809

IUPACN-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide
SMILESCON(C)C(=O)c1[nH]c(Cc2ccc(/C=C/C(=O)NOC3CCCCO3)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H30N4O5/c1-31(34-2)27(33)26-25(21-8-4-3-5-9-21)28-22(29-26)18-20-13-11-19(12-14-20)15-16-23(32)30-36-24-10-6-7-17-35-24/h3-5,8-9,11-16,24H,6-7,10,17-18H2,1-2H3,(H,28,29)(H,30,32)/b16-15+
InChIKeyNLFXZJNLTYFBPG-FOCLMDBBSA-N
MW490.56 g/mol
LogP3.89
Rot. Bonds9

About N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide

N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide (PubChem CID 58740809) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide
PubChem CID58740809
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC NameN-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide
SMILESCON(C)C(=O)c1[nH]c(Cc2ccc(/C=C/C(=O)NOC3CCCCO3)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H30N4O5/c1-31(34-2)27(33)26-25(21-8-4-3-5-9-21)28-22(29-26)18-20-13-11-19(12-14-20)15-16-23(32)30-36-24-10-6-7-17-35-24/h3-5,8-9,11-16,24H,6-7,10,17-18H2,1-2H3,(H,28,29)(H,30,32)/b16-15+
InChIKeyNLFXZJNLTYFBPG-FOCLMDBBSA-N
XLogP3.89
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740807
(E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740530
(E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740802
(E)-N-(oxan-2-yloxy)-3-[4-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide
CID 58740708
(E)-3-[4-[(E)-3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86641368
(E)-3-(4-cyanophenyl)-N-(oxan-2-yloxy)prop-2-enamide
CID 170189433
N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 123991308
(E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208871
(E)-3-[4-[[2-(4-cyclopentylphenyl)ethylamino]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 176902731
(E)-N-(oxan-2-yloxy)-3-[4-(4-piperidin-1-ylphenyl)phenyl]prop-2-enamide
CID 155274922
3-[5-[3-[4-(chloromethyl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91196490
(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87089109

Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide?
The IUPAC name of N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide (CID 58740809) is N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide?
The canonical SMILES for N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide is CON(C)C(=O)c1[nH]c(Cc2ccc(/C=C/C(=O)NOC3CCCCO3)cc2)nc1-c1ccccc1.
What is the InChIKey of N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide?
The InChIKey is NLFXZJNLTYFBPG-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-31(34-2)27(33)26-25(21-8-4-3-5-9-21)28-22(29-26)18-20-13-11-19(12-14-20)15-16-23(32)30-36-24-10-6-7-17-35-24/h3-5,8-9,11-16,24H,6-7,10,17-18H2,1-2H3,(H,28,29)(H,30,32)/b16-15+.
What are the key properties of N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide?
N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-2-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-phenyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 58740809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).