N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide

C28H30N4O5 — CID 3184750

IUPACN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C28H30N4O5/c1-35-22-10-7-19(8-11-22)26(27(33)31-20-5-3-2-4-6-20)32(28(34)23-18-29-13-14-30-23)21-9-12-24-25(17-21)37-16-15-36-24/h7-14,17-18,20,26H,2-6,15-16H2,1H3,(H,31,33)
InChIKeyNRFSMOKYXMUVDP-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.09
Rot. Bonds7

About N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide (PubChem CID 3184750) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
PubChem CID3184750
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC NameN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C28H30N4O5/c1-35-22-10-7-19(8-11-22)26(27(33)31-20-5-3-2-4-6-20)32(28(34)23-18-29-13-14-30-23)21-9-12-24-25(17-21)37-16-15-36-24/h7-14,17-18,20,26H,2-6,15-16H2,1H3,(H,31,33)
InChIKeyNRFSMOKYXMUVDP-UHFFFAOYSA-N
XLogP4.09
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 3184738
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 51552791
N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 1167369
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-methoxyphenyl)pyrazine-2-carboxamide
CID 1167506
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide
CID 1167509
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
CID 1439666
N-[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)pyrazine-2-carboxamide
CID 1167318
N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1167321
N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 3184761
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 3215422
N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 1167269
methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate
CID 1167533

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide (CID 3184750) is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide?
The InChIKey is NRFSMOKYXMUVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-35-22-10-7-19(8-11-22)26(27(33)31-20-5-3-2-4-6-20)32(28(34)23-18-29-13-14-30-23)21-9-12-24-25(17-21)37-16-15-36-24/h7-14,17-18,20,26H,2-6,15-16H2,1H3,(H,31,33).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide?
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 3184750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).