4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide

C21H31ClN4O3 — CID 93200225

IUPAC4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC([C@H](NC(=O)c2ccccc2Cl)C(=O)N[C@@H](C)CC)CC1
InChIInChI=1S/C21H31ClN4O3/c1-4-14(3)24-20(28)18(25-19(27)16-8-6-7-9-17(16)22)15-10-12-26(13-11-15)21(29)23-5-2/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,23,29)(H,24,28)(H,25,27)/t14-,18-/m0/s1
InChIKeyRZKBZFLULGJBBF-KSSFIOAISA-N
MW422.96 g/mol
LogP2.79
Rot. Bonds7

About 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide

4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide (PubChem CID 93200225) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
PubChem CID93200225
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Name4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC([C@H](NC(=O)c2ccccc2Cl)C(=O)N[C@@H](C)CC)CC1
InChIInChI=1S/C21H31ClN4O3/c1-4-14(3)24-20(28)18(25-19(27)16-8-6-7-9-17(16)22)15-10-12-26(13-11-15)21(29)23-5-2/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,23,29)(H,24,28)(H,25,27)/t14-,18-/m0/s1
InChIKeyRZKBZFLULGJBBF-KSSFIOAISA-N
XLogP2.79
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide with MolForge

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Related Compounds

4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-methylbenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93200287
4-[1-[(2-chlorobenzoyl)amino]-2-(2-methylpropylamino)-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 46020650
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197287
4-[(1S)-1-[(2-chlorobenzoyl)amino]-2-oxo-2-piperidin-1-ylethyl]-N-ethylpiperidine-1-carboxamide
CID 93200202
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197340
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-chlorobenzamide
CID 93197313
N-tert-butyl-4-[1-[(2-chlorobenzoyl)amino]-2-(2-methylpropylamino)-2-oxoethyl]piperidine-1-carboxamide
CID 46020649
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
CID 93196404
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93200487
N-[2-(butan-2-ylamino)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 46019617
2-chloro-N-[(1R)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 93197220
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197809

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide (CID 93200225) is 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC([C@H](NC(=O)c2ccccc2Cl)C(=O)N[C@@H](C)CC)CC1.
What is the InChIKey of 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide?
The InChIKey is RZKBZFLULGJBBF-KSSFIOAISA-N. The full InChI is InChI=1S/C21H31ClN4O3/c1-4-14(3)24-20(28)18(25-19(27)16-8-6-7-9-17(16)22)15-10-12-26(13-11-15)21(29)23-5-2/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,23,29)(H,24,28)(H,25,27)/t14-,18-/m0/s1.
What are the key properties of 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide?
4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 422.96 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-chlorobenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 93200225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).