N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide

C27H35N3O3 — CID 42840409

IUPACN-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide
SMILESCCC(C)NC(=O)C(NC(=O)c1cccc(C)c1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H35N3O3/c1-4-20(3)28-27(33)25(29-26(32)23-12-8-9-19(2)17-23)22-13-15-30(16-14-22)24(31)18-21-10-6-5-7-11-21/h5-12,17,20,22,25H,4,13-16,18H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyUODSSQQSMLKYBT-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.49
Rot. Bonds8

About N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide

N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide (PubChem CID 42840409) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide
PubChem CID42840409
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide
SMILESCCC(C)NC(=O)C(NC(=O)c1cccc(C)c1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H35N3O3/c1-4-20(3)28-27(33)25(29-26(32)23-12-8-9-19(2)17-23)22-13-15-30(16-14-22)24(31)18-21-10-6-5-7-11-21/h5-12,17,20,22,25H,4,13-16,18H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyUODSSQQSMLKYBT-UHFFFAOYSA-N
XLogP3.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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]-1,3-benzodioxole-5-carboxamide
CID 42840370
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-2-methylbenzamide
CID 42840332
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 93198889
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide
CID 93200691
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196675
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 93199800
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199469
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199468
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methylbutan-2-ylamino)-2-oxoethyl]-3-methylbenzamide
CID 46020155
3-methyl-N-[(1S)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(prop-2-enylamino)ethyl]benzamide
CID 93198994

Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide (CID 42840409) is N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide is CCC(C)NC(=O)C(NC(=O)c1cccc(C)c1)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]-3-methylbenzamide?
The InChIKey is UODSSQQSMLKYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-4-20(3)28-27(33)25(29-26(32)23-12-8-9-19(2)17-23)22-13-15-30(16-14-22)24(31)18-21-10-6-5-7-11-21/h5-12,17,20,22,25H,4,13-16,18H2,1-3H3,(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]-3-methylbenzamide?
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide has a molecular weight of 449.60 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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]-3-methylbenzamide is sourced from PubChem (CID 42840409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).