N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide

C24H33N5O3 — CID 67794996

IUPACN-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
SMILESCOC1CN(CCNc2nccnc2C)CCC1NC(=O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C24H33N5O3/c1-16-22(26-10-9-25-16)27-11-13-29-12-8-19(20(15-29)31-4)28-23(30)18-7-5-6-17-14-24(2,3)32-21(17)18/h5-7,9-10,19-20H,8,11-15H2,1-4H3,(H,26,27)(H,28,30)
InChIKeyMEXPKACRQZUTPV-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.43
Rot. Bonds7

About N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide

N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide (PubChem CID 67794996) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
PubChem CID67794996
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC NameN-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
SMILESCOC1CN(CCNc2nccnc2C)CCC1NC(=O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C24H33N5O3/c1-16-22(26-10-9-25-16)27-11-13-29-12-8-19(20(15-29)31-4)28-23(30)18-7-5-6-17-14-24(2,3)32-21(17)18/h5-7,9-10,19-20H,8,11-15H2,1-4H3,(H,26,27)(H,28,30)
InChIKeyMEXPKACRQZUTPV-UHFFFAOYSA-N
XLogP2.43
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?
The IUPAC name of N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide (CID 67794996) is N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide is COC1CN(CCNc2nccnc2C)CCC1NC(=O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?
The InChIKey is MEXPKACRQZUTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-16-22(26-10-9-25-16)27-11-13-29-12-8-19(20(15-29)31-4)28-23(30)18-7-5-6-17-14-24(2,3)32-21(17)18/h5-7,9-10,19-20H,8,11-15H2,1-4H3,(H,26,27)(H,28,30).
What are the key properties of N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide?
N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 67794996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).