N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

C30H38N4O4 — CID 4655750

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C=Cc1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C30H38N4O4/c1-6-37-28-19-27(33-14-16-36-17-15-33)29(38-7-2)18-26(28)31-30(35)13-12-25-22(4)32-34(23(25)5)20-24-10-8-21(3)9-11-24/h8-13,18-19H,6-7,14-17,20H2,1-5H3,(H,31,35)
InChIKeyJFWPEFCBYGQZRZ-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.14
Rot. Bonds10

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 4655750) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
PubChem CID4655750
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C=Cc1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C30H38N4O4/c1-6-37-28-19-27(33-14-16-36-17-15-33)29(38-7-2)18-26(28)31-30(35)13-12-25-22(4)32-34(23(25)5)20-24-10-8-21(3)9-11-24/h8-13,18-19H,6-7,14-17,20H2,1-5H3,(H,31,35)
InChIKeyJFWPEFCBYGQZRZ-UHFFFAOYSA-N
XLogP5.14
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-bromophenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 26413911
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5190970
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 55645598
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide
CID 26274134
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 4579015
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 6155213
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 26413933
N-cyclopentyl-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4780842
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 26689447
3,4-dichloro-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)benzamide
CID 4853152
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 55727209

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (CID 4655750) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C=Cc1c(C)nn(Cc2ccc(C)cc2)c1C.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is JFWPEFCBYGQZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-6-37-28-19-27(33-14-16-36-17-15-33)29(38-7-2)18-26(28)31-30(35)13-12-25-22(4)32-34(23(25)5)20-24-10-8-21(3)9-11-24/h8-13,18-19H,6-7,14-17,20H2,1-5H3,(H,31,35).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 518.66 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4655750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).