N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C27H33N3O5 — CID 42840370

IUPACN-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)NC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H33N3O5/c1-3-18(2)28-27(33)25(29-26(32)21-9-10-22-23(16-21)35-17-34-22)20-11-13-30(14-12-20)24(31)15-19-7-5-4-6-8-19/h4-10,16,18,20,25H,3,11-15,17H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyQGYUGDNNZKJPEE-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.91
Rot. Bonds8

About N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42840370) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42840370
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC NameN-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)NC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H33N3O5/c1-3-18(2)28-27(33)25(29-26(32)21-9-10-22-23(16-21)35-17-34-22)20-11-13-30(14-12-20)24(31)15-19-7-5-4-6-8-19/h4-10,16,18,20,25H,3,11-15,17H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyQGYUGDNNZKJPEE-UHFFFAOYSA-N
XLogP2.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198583
N-[(1S)-2-morpholin-4-yl-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198774
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-4-methylbenzamide
CID 42840475
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide
CID 42840409
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)-2-[[(2R)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200458
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
N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(propylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198661
4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 93200361

Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 42840370) is N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is CCC(C)NC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QGYUGDNNZKJPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-3-18(2)28-27(33)25(29-26(32)21-9-10-22-23(16-21)35-17-34-22)20-11-13-30(14-12-20)24(31)15-19-7-5-4-6-8-19/h4-10,16,18,20,25H,3,11-15,17H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42840370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).