N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C27H36N4O4 — CID 42013988

IUPACN-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)C(C)C)cc1
InChIInChI=1S/C27H36N4O4/c1-4-35-23-12-10-20(11-13-23)26(33)30-25(19(2)3)27(34)29-22-14-16-31(17-15-22)18-24(32)28-21-8-6-5-7-9-21/h5-13,19,22,25H,4,14-18H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)/t25-/m0/s1
InChIKeyGZIJWYYTZPFTST-VWLOTQADSA-N
MW480.61 g/mol
LogP3.06
Rot. Bonds10

About N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 42013988) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID42013988
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)C(C)C)cc1
InChIInChI=1S/C27H36N4O4/c1-4-35-23-12-10-20(11-13-23)26(33)30-25(19(2)3)27(34)29-22-14-16-31(17-15-22)18-24(32)28-21-8-6-5-7-9-21/h5-13,19,22,25H,4,14-18H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)/t25-/m0/s1
InChIKeyGZIJWYYTZPFTST-VWLOTQADSA-N
XLogP3.06
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(carbamoylamino)-3-methylbutanamide
CID 29326396
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(benzylcarbamoylamino)-3-methylbutanamide
CID 55548209
N-[4-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-4-oxobutan-2-yl]benzamide
CID 24629855
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55390523
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 29326253
N-[3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 55518864
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 55791150
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
2-(4-benzylpiperidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22198150
ethyl 4-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34430459
N-[1-[3-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55573025

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 42013988) is N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@H](C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is GZIJWYYTZPFTST-VWLOTQADSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-4-35-23-12-10-20(11-13-23)26(33)30-25(19(2)3)27(34)29-22-14-16-31(17-15-22)18-24(32)28-21-8-6-5-7-9-21/h5-13,19,22,25H,4,14-18H2,1-3H3,(H,28,32)(H,29,34)(H,30,33)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 480.61 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 42013988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).