N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide

C22H35ClN4O2+2 — CID 9434392

IUPACN-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)[NH+]2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)C1
InChIInChI=1S/C22H33ClN4O2/c1-16-12-17(2)14-27(13-16)22(29)18(3)26-10-8-25(9-11-26)15-21(28)24-20-7-5-4-6-19(20)23/h4-7,16-18H,8-15H2,1-3H3,(H,24,28)/p+2/t16-,17+,18-/m1/s1
InChIKeyPAFNLBLWJFJPMS-FGTMMUONSA-P
MW423.00 g/mol
LogP-0.05
Rot. Bonds5

About N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9434392) has the molecular formula C22H35ClN4O2+2 and a molecular weight of 423.00 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9434392
Molecular FormulaC22H35ClN4O2+2
Molecular Weight423.00 g/mol
Exact Mass422.24
IUPAC NameN-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)[NH+]2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)C1
InChIInChI=1S/C22H33ClN4O2/c1-16-12-17(2)14-27(13-16)22(29)18(3)26-10-8-25(9-11-26)15-21(28)24-20-7-5-4-6-19(20)23/h4-7,16-18H,8-15H2,1-3H3,(H,24,28)/p+2/t16-,17+,18-/m1/s1
InChIKeyPAFNLBLWJFJPMS-FGTMMUONSA-P
XLogP-0.05
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.00
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chlorophenyl)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 9434400
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933527
(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 40638803
N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8800263
2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 11943831
N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434468
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282
N-(2-chlorophenyl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 740080
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9020781
2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9436621
N-(2-chlorophenyl)-3-(3,5-dimethylpiperidin-1-yl)propanamide;oxalic acid
CID 171154563

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide (CID 9434392) is N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide is C[C@@H]1C[C@H](C)CN(C(=O)[C@@H](C)[NH+]2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)C1.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PAFNLBLWJFJPMS-FGTMMUONSA-P. The full InChI is InChI=1S/C22H33ClN4O2/c1-16-12-17(2)14-27(13-16)22(29)18(3)26-10-8-25(9-11-26)15-21(28)24-20-7-5-4-6-19(20)23/h4-7,16-18H,8-15H2,1-3H3,(H,24,28)/p+2/t16-,17+,18-/m1/s1.
What are the key properties of N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 423.00 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9434392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).