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

C29H30N2O5 — CID 25410833

IUPACN-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1
InChIInChI=1S/C29H30N2O5/c1-19-5-4-8-23(17-19)31(29(34)21-11-14-25-26(18-21)36-16-15-35-25)27(20-9-12-24(32)13-10-20)28(33)30-22-6-2-3-7-22/h4-5,8-14,17-18,22,27,32H,2-3,6-7,15-16H2,1H3,(H,30,33)/t27-/m1/s1
InChIKeyZRQYZGQWGSYPOB-HHHXNRCGSA-N
MW486.57 g/mol
LogP4.92
Rot. Bonds6

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

N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 25410833) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID25410833
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC NameN-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1
InChIInChI=1S/C29H30N2O5/c1-19-5-4-8-23(17-19)31(29(34)21-11-14-25-26(18-21)36-16-15-35-25)27(20-9-12-24(32)13-10-20)28(33)30-22-6-2-3-7-22/h4-5,8-14,17-18,22,27,32H,2-3,6-7,15-16H2,1H3,(H,30,33)/t27-/m1/s1
InChIKeyZRQYZGQWGSYPOB-HHHXNRCGSA-N
XLogP4.92
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25409370
N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192595
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-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192605
(2S)-N-cyclohexyl-2-(4-hydroxyphenyl)-2-(3-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 1168238
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3195911
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-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192602
4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-1,2-thiazole-3-carboxamide
CID 3197124

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 25410833) is N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cccc(N(C(=O)c2ccc3c(c2)OCCO3)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1.
What is the InChIKey of N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ZRQYZGQWGSYPOB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-19-5-4-8-23(17-19)31(29(34)21-11-14-25-26(18-21)36-16-15-35-25)27(20-9-12-24(32)13-10-20)28(33)30-22-6-2-3-7-22/h4-5,8-14,17-18,22,27,32H,2-3,6-7,15-16H2,1H3,(H,30,33)/t27-/m1/s1.
What are the key properties of N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 25410833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).