N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide

C25H39N3O4 — CID 46019745

IUPACN-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C(=O)NCC(C)C)C2CCN(C(=O)CC(C)(C)C)CC2)c1
InChIInChI=1S/C25H39N3O4/c1-17(2)16-26-24(31)22(27-23(30)19-8-7-9-20(14-19)32-6)18-10-12-28(13-11-18)21(29)15-25(3,4)5/h7-9,14,17-18,22H,10-13,15-16H2,1-6H3,(H,26,31)(H,27,30)
InChIKeyWQWBUMVGRLPJQG-UHFFFAOYSA-N
MW445.60 g/mol
LogP3.24
Rot. Bonds8

About N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide

N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide (PubChem CID 46019745) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide
PubChem CID46019745
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC NameN-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C(=O)NCC(C)C)C2CCN(C(=O)CC(C)(C)C)CC2)c1
InChIInChI=1S/C25H39N3O4/c1-17(2)16-26-24(31)22(27-23(30)19-8-7-9-20(14-19)32-6)18-10-12-28(13-11-18)21(29)15-25(3,4)5/h7-9,14,17-18,22H,10-13,15-16H2,1-6H3,(H,26,31)(H,27,30)
InChIKeyWQWBUMVGRLPJQG-UHFFFAOYSA-N
XLogP3.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]benzamide
CID 42840353
3-methoxy-N-[(1R)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]benzamide
CID 93198280
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methylbutan-2-ylamino)-2-oxoethyl]-3-methylbenzamide
CID 46020155
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 93198261
N-[(1S)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 93196885
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-methoxybenzamide
CID 110822246
N-[(1R)-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198988
N-[(1S)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-4-methoxybenzamide
CID 93197439
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 93198236
3-methoxy-N-[(1S)-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]benzamide
CID 93198291
4-[1-[(4-methoxybenzoyl)amino]-2-(2-methylpropylamino)-2-oxoethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 46020666
N-[(1R)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-4-methoxybenzamide
CID 93197434

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide?
The IUPAC name of N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide (CID 46019745) is N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide?
The canonical SMILES for N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(C(=O)NCC(C)C)C2CCN(C(=O)CC(C)(C)C)CC2)c1.
What is the InChIKey of N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide?
The InChIKey is WQWBUMVGRLPJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-17(2)16-26-24(31)22(27-23(30)19-8-7-9-20(14-19)32-6)18-10-12-28(13-11-18)21(29)15-25(3,4)5/h7-9,14,17-18,22H,10-13,15-16H2,1-6H3,(H,26,31)(H,27,30).
What are the key properties of N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide?
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide has a molecular weight of 445.60 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-3-methoxybenzamide is sourced from PubChem (CID 46019745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).