N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C30H32N2O6 — CID 3192595

IUPACN-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C30H32N2O6/c1-19-7-11-23(12-8-19)32(30(35)21-10-14-25-27(18-21)38-16-15-37-25)28(29(34)31-22-5-3-4-6-22)20-9-13-24(33)26(17-20)36-2/h7-14,17-18,22,28,33H,3-6,15-16H2,1-2H3,(H,31,34)
InChIKeyIBSINYAWPHMYGK-UHFFFAOYSA-N
MW516.59 g/mol
LogP4.93
Rot. Bonds7

About N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3192595) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3192595
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC NameN-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C30H32N2O6/c1-19-7-11-23(12-8-19)32(30(35)21-10-14-25-27(18-21)38-16-15-37-25)28(29(34)31-22-5-3-4-6-22)20-9-13-24(33)26(17-20)36-2/h7-14,17-18,22,28,33H,3-6,15-16H2,1-2H3,(H,31,34)
InChIKeyIBSINYAWPHMYGK-UHFFFAOYSA-N
XLogP4.93
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410909
N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192602
N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192605
N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192593
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410833
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3195911
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410850
N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1431950
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410825
N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25411131
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 3191332
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 25311435

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3192595) is N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)ccc1O.
What is the InChIKey of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is IBSINYAWPHMYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-19-7-11-23(12-8-19)32(30(35)21-10-14-25-27(18-21)38-16-15-37-25)28(29(34)31-22-5-3-4-6-22)20-9-13-24(33)26(17-20)36-2/h7-14,17-18,22,28,33H,3-6,15-16H2,1-2H3,(H,31,34).
What are the key properties of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3192595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).