N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide

C21H30ClN3O4 — CID 93197340

IUPACN-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
SMILESCC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1Cl)C1CCN(C(=O)COC)CC1
InChIInChI=1S/C21H30ClN3O4/c1-4-14(2)23-21(28)19(24-20(27)16-7-5-6-8-17(16)22)15-9-11-25(12-10-15)18(26)13-29-3/h5-8,14-15,19H,4,9-13H2,1-3H3,(H,23,28)(H,24,27)/t14-,19+/m1/s1
InChIKeyWIBRKZWOCSFJIJ-KUHUBIRLSA-N
MW423.94 g/mol
LogP2.24
Rot. Bonds8

About N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide

N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide (PubChem CID 93197340) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
PubChem CID93197340
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC NameN-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
SMILESCC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1Cl)C1CCN(C(=O)COC)CC1
InChIInChI=1S/C21H30ClN3O4/c1-4-14(2)23-21(28)19(24-20(27)16-7-5-6-8-17(16)22)15-9-11-25(12-10-15)18(26)13-29-3/h5-8,14-15,19H,4,9-13H2,1-3H3,(H,23,28)(H,24,27)/t14-,19+/m1/s1
InChIKeyWIBRKZWOCSFJIJ-KUHUBIRLSA-N
XLogP2.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 97496251
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-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197287
4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93200225
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197313
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide
CID 93197583
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 93198261
N-[1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 42840222
N-[2-(butan-2-ylamino)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 46019617
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197838
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-2-methylbenzamide
CID 42840332

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide?
The IUPAC name of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide (CID 93197340) is N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide is CC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1Cl)C1CCN(C(=O)COC)CC1.
What is the InChIKey of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide?
The InChIKey is WIBRKZWOCSFJIJ-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H30ClN3O4/c1-4-14(2)23-21(28)19(24-20(27)16-7-5-6-8-17(16)22)15-9-11-25(12-10-15)18(26)13-29-3/h5-8,14-15,19H,4,9-13H2,1-3H3,(H,23,28)(H,24,27)/t14-,19+/m1/s1.
What are the key properties of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide?
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide has a molecular weight of 423.94 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide is sourced from PubChem (CID 93197340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).