(2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide

C20H31ClN4O3 — CID 100910480

IUPAC(2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2ccc(C(N)=O)c(Cl)c2)[C@H](CC)CN1CC(C)(C)O
InChIInChI=1S/C20H31ClN4O3/c1-5-14-11-25(15(6-2)10-24(14)12-20(3,4)28)19(27)23-13-7-8-16(18(22)26)17(21)9-13/h7-9,14-15,28H,5-6,10-12H2,1-4H3,(H2,22,26)(H,23,27)/t14-,15+/m0/s1
InChIKeyNLYBRWCUVSFPIP-LSDHHAIUSA-N
MW410.95 g/mol
LogP2.92
Rot. Bonds6

About (2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide

(2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide (PubChem CID 100910480) has the molecular formula C20H31ClN4O3 and a molecular weight of 410.95 g/mol. Its IUPAC name is (2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
PubChem CID100910480
Molecular FormulaC20H31ClN4O3
Molecular Weight410.95 g/mol
Exact Mass410.21
IUPAC Name(2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2ccc(C(N)=O)c(Cl)c2)[C@H](CC)CN1CC(C)(C)O
InChIInChI=1S/C20H31ClN4O3/c1-5-14-11-25(15(6-2)10-24(14)12-20(3,4)28)19(27)23-13-7-8-16(18(22)26)17(21)9-13/h7-9,14-15,28H,5-6,10-12H2,1-4H3,(H2,22,26)(H,23,27)/t14-,15+/m0/s1
InChIKeyNLYBRWCUVSFPIP-LSDHHAIUSA-N
XLogP2.92
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 124861611
(2S,5R)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 99802631
4-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzamide
CID 82010894
N-(4-carbamoyl-3-chlorophenyl)-4-(2-pyrazol-1-ylethyl)piperidine-1-carboxamide
CID 118781188
(2R)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
CID 97444442
(2S)-N-[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
CID 97444443
N-(4-carbamoyl-3-chlorophenyl)-4-cyanopiperidine-1-carboxamide
CID 118774921
2-chloro-4-[3-(ethylamino)propanoylamino]benzamide
CID 62834524
N-(4-carbamoyl-3-chlorophenyl)-4-ethylpiperidine-2-carboxamide
CID 114428317
2-chloro-4-[(3-ethylcyclopentyl)amino]benzamide
CID 64501725
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
2-(4-carbamoyl-3-chloroanilino)-2-methylpropanoic acid
CID 55153736

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
The IUPAC name of (2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide (CID 100910480) is (2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide is CC[C@H]1CN(C(=O)Nc2ccc(C(N)=O)c(Cl)c2)[C@H](CC)CN1CC(C)(C)O.
What is the InChIKey of (2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
The InChIKey is NLYBRWCUVSFPIP-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H31ClN4O3/c1-5-14-11-25(15(6-2)10-24(14)12-20(3,4)28)19(27)23-13-7-8-16(18(22)26)17(21)9-13/h7-9,14-15,28H,5-6,10-12H2,1-4H3,(H2,22,26)(H,23,27)/t14-,15+/m0/s1.
What are the key properties of (2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide?
(2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide has a molecular weight of 410.95 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-(4-carbamoyl-3-chlorophenyl)-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 100910480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).