N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide

C32H39N5O4 — CID 166342323

IUPACN-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(N(C(=O)c2ccccc2)C(C(=O)Nc2ccc3c(c2)OCCO3)C2CCN(C3CCCCC3)CC2)cn1
InChIInChI=1S/C32H39N5O4/c1-35-22-27(21-33-35)37(32(39)24-8-4-2-5-9-24)30(23-14-16-36(17-15-23)26-10-6-3-7-11-26)31(38)34-25-12-13-28-29(20-25)41-19-18-40-28/h2,4-5,8-9,12-13,20-23,26,30H,3,6-7,10-11,14-19H2,1H3,(H,34,38)
InChIKeyIGVONSGQTWKOJK-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.89
Rot. Bonds7

About N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide

N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 166342323) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide
PubChem CID166342323
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC NameN-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(N(C(=O)c2ccccc2)C(C(=O)Nc2ccc3c(c2)OCCO3)C2CCN(C3CCCCC3)CC2)cn1
InChIInChI=1S/C32H39N5O4/c1-35-22-27(21-33-35)37(32(39)24-8-4-2-5-9-24)30(23-14-16-36(17-15-23)26-10-6-3-7-11-26)31(38)34-25-12-13-28-29(20-25)41-19-18-40-28/h2,4-5,8-9,12-13,20-23,26,30H,3,6-7,10-11,14-19H2,1H3,(H,34,38)
InChIKeyIGVONSGQTWKOJK-UHFFFAOYSA-N
XLogP4.89
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzamide
CID 166342335
1-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-4-carboxamide
CID 75514431
2-(2-benzylazetidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 167848545
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-4-carboxamide
CID 3249821
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
2-(4-chloropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19538420
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42981298
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267405
(2S)-2-(4-benzoylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 26038452
cyclopentyl-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875769

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide (CID 166342323) is N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide is Cn1cc(N(C(=O)c2ccccc2)C(C(=O)Nc2ccc3c(c2)OCCO3)C2CCN(C3CCCCC3)CC2)cn1.
What is the InChIKey of N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is IGVONSGQTWKOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-35-22-27(21-33-35)37(32(39)24-8-4-2-5-9-24)30(23-14-16-36(17-15-23)26-10-6-3-7-11-26)31(38)34-25-12-13-28-29(20-25)41-19-18-40-28/h2,4-5,8-9,12-13,20-23,26,30H,3,6-7,10-11,14-19H2,1H3,(H,34,38).
What are the key properties of N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide?
N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 557.70 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-cyclohexylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 166342323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).