N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide

C27H33N3O6 — CID 46019523

IUPACN-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
SMILESCCC(C)NC(=O)C(NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H33N3O6/c1-4-17(2)28-26(32)24(29-25(31)19-5-8-21(34-3)9-6-19)18-11-13-30(14-12-18)27(33)20-7-10-22-23(15-20)36-16-35-22/h5-10,15,17-18,24H,4,11-14,16H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyKIFLFWGFJDHFLJ-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.99
Rot. Bonds8

About N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide

N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide (PubChem CID 46019523) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
PubChem CID46019523
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC NameN-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
SMILESCCC(C)NC(=O)C(NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H33N3O6/c1-4-17(2)28-26(32)24(29-25(31)19-5-8-21(34-3)9-6-19)18-11-13-30(14-12-18)27(33)20-7-10-22-23(15-20)36-16-35-22/h5-10,15,17-18,24H,4,11-14,16H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyKIFLFWGFJDHFLJ-UHFFFAOYSA-N
XLogP2.99
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[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
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-[2-(butan-2-ylamino)-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide
CID 46019510
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-4-methoxybenzamide
CID 93197533
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-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199477
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200458

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide (CID 46019523) is N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide is CCC(C)NC(=O)C(NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is KIFLFWGFJDHFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-4-17(2)28-26(32)24(29-25(31)19-5-8-21(34-3)9-6-19)18-11-13-30(14-12-18)27(33)20-7-10-22-23(15-20)36-16-35-22/h5-10,15,17-18,24H,4,11-14,16H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide?
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 495.58 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 46019523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).