N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide

C28H35N3O6 — CID 93197768

IUPACN-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)N[C@H](C)C(C)C)C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H35N3O6/c1-17(2)18(3)29-27(33)25(30-26(32)20-5-8-22(35-4)9-6-20)19-11-13-31(14-12-19)28(34)21-7-10-23-24(15-21)37-16-36-23/h5-10,15,17-19,25H,11-14,16H2,1-4H3,(H,29,33)(H,30,32)/t18-,25+/m1/s1
InChIKeyTVYOOAYJIWCSIP-CJAUYULYSA-N
MW509.60 g/mol
LogP3.24
Rot. Bonds8

About N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide

N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 93197768) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
PubChem CID93197768
Molecular FormulaC28H35N3O6
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC NameN-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)N[C@H](C)C(C)C)C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H35N3O6/c1-17(2)18(3)29-27(33)25(30-26(32)20-5-8-22(35-4)9-6-20)19-11-13-31(14-12-19)28(34)21-7-10-23-24(15-21)37-16-36-23/h5-10,15,17-19,25H,11-14,16H2,1-4H3,(H,29,33)(H,30,32)/t18-,25+/m1/s1
InChIKeyTVYOOAYJIWCSIP-CJAUYULYSA-N
XLogP3.24
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019523
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198570
N-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(3-methylbutan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46151791
N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019937
4-methoxy-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(3-methylbutan-2-ylamino)-2-oxoethyl]benzamide
CID 46019587
N-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019942
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198603
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-3-methoxybenzamide
CID 93198098
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198620
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198623

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide (CID 93197768) is N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H](C(=O)N[C@H](C)C(C)C)C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is TVYOOAYJIWCSIP-CJAUYULYSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-17(2)18(3)29-27(33)25(30-26(32)20-5-8-22(35-4)9-6-20)19-11-13-31(14-12-19)28(34)21-7-10-23-24(15-21)37-16-36-23/h5-10,15,17-19,25H,11-14,16H2,1-4H3,(H,29,33)(H,30,32)/t18-,25+/m1/s1.
What are the key properties of N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide?
N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 509.60 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 93197768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).