N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide

C26H29FN4O4 — CID 4143530

IUPACN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)CCN(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1OC
InChIInChI=1S/C26H29FN4O4/c1-30(14-10-19-6-9-23(34-2)24(16-19)35-3)25(32)11-15-31(18-20-4-7-21(27)8-5-20)26(33)22-17-28-12-13-29-22/h4-9,12-13,16-17H,10-11,14-15,18H2,1-3H3
InChIKeyVZFNXZPBSXHRCG-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.37
Rot. Bonds11

About N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide

N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide (PubChem CID 4143530) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
PubChem CID4143530
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC NameN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)CCN(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1OC
InChIInChI=1S/C26H29FN4O4/c1-30(14-10-19-6-9-23(34-2)24(16-19)35-3)25(32)11-15-31(18-20-4-7-21(27)8-5-20)26(33)22-17-28-12-13-29-22/h4-9,12-13,16-17H,10-11,14-15,18H2,1-3H3
InChIKeyVZFNXZPBSXHRCG-UHFFFAOYSA-N
XLogP3.37
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(diethylamino)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 42783231
N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
CID 4154568
N-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrazine-2-carboxamide
CID 42783239
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylpropanamide
CID 100530576
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-5-methylpyrazine-2-carboxamide
CID 42783474
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
N-[(3,4-dimethoxyphenyl)methyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 18145565
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582462
N-[(2-methoxyphenyl)methyl]-N-methylpyrazine-2-carboxamide
CID 31234095
N-[2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]ethyl]pyrazine-2-carboxamide
CID 108542841
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 23877700

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide (CID 4143530) is N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide is COc1ccc(CCN(C)C(=O)CCN(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
The InChIKey is VZFNXZPBSXHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-30(14-10-19-6-9-23(34-2)24(16-19)35-3)25(32)11-15-31(18-20-4-7-21(27)8-5-20)26(33)22-17-28-12-13-29-22/h4-9,12-13,16-17H,10-11,14-15,18H2,1-3H3.
What are the key properties of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide?
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 4143530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).