N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide

C22H32ClN5O3 — CID 30626941

IUPACN-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C22H32ClN5O3/c1-16-6-2-4-8-18(16)25-22(31)26-21(30)15-28-12-10-27(11-13-28)14-20(29)24-19-9-5-3-7-17(19)23/h3,5,7,9,16,18H,2,4,6,8,10-15H2,1H3,(H,24,29)(H2,25,26,30,31)/t16-,18-/m0/s1
InChIKeyCUBADWAPTSNUEK-WMZOPIPTSA-N
MW449.98 g/mol
LogP2.30
Rot. Bonds6

About N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 30626941) has the molecular formula C22H32ClN5O3 and a molecular weight of 449.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID30626941
Molecular FormulaC22H32ClN5O3
Molecular Weight449.98 g/mol
Exact Mass449.22
IUPAC NameN-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C22H32ClN5O3/c1-16-6-2-4-8-18(16)25-22(31)26-21(30)15-28-12-10-27(11-13-28)14-20(29)24-19-9-5-3-7-17(19)23/h3,5,7,9,16,18H,2,4,6,8,10-15H2,1H3,(H,24,29)(H2,25,26,30,31)/t16-,18-/m0/s1
InChIKeyCUBADWAPTSNUEK-WMZOPIPTSA-N
XLogP2.30
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-2-[4-[[(1R,2R)-2-methylcyclohexyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9214799
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 9434415
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 9434265
N-[(2-methylcyclohexyl)carbamoyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 17450417
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8528448
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 55354596
N-[(2-methylcyclohexyl)carbamoyl]-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 46807610
N-benzyl-1-[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 27107463
N-(2-chlorophenyl)-2-[4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8799834
N-(2-chlorophenyl)-2-[4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8799844
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
N-(2-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832355

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide (CID 30626941) is N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide is C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is CUBADWAPTSNUEK-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H32ClN5O3/c1-16-6-2-4-8-18(16)25-22(31)26-21(30)15-28-12-10-27(11-13-28)14-20(29)24-19-9-5-3-7-17(19)23/h3,5,7,9,16,18H,2,4,6,8,10-15H2,1H3,(H,24,29)(H2,25,26,30,31)/t16-,18-/m0/s1.
What are the key properties of N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 449.98 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30626941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).