(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide

C21H25ClN4O+2 — CID 9389795

IUPAC(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccccc1C#N)[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN4O/c1-16(21(27)24-20-5-3-2-4-18(20)14-23)26-12-10-25(11-13-26)15-17-6-8-19(22)9-7-17/h2-9,16H,10-13,15H2,1H3,(H,24,27)/p+2/t16-/m1/s1
InChIKeyNWQQPVRSJIKNFS-MRXNPFEDSA-P
MW384.91 g/mol
LogP0.52
Rot. Bonds5

About (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide

(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide (PubChem CID 9389795) has the molecular formula C21H25ClN4O+2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
PubChem CID9389795
Molecular FormulaC21H25ClN4O+2
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccccc1C#N)[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN4O/c1-16(21(27)24-20-5-3-2-4-18(20)14-23)26-12-10-25(11-13-26)15-17-6-8-19(22)9-7-17/h2-9,16H,10-13,15H2,1H3,(H,24,27)/p+2/t16-/m1/s1
InChIKeyNWQQPVRSJIKNFS-MRXNPFEDSA-P
XLogP0.52
TPSA61.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9390450
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
CID 9275231
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
1-[(4-chlorophenyl)methyl]-3-(2-cyanophenyl)urea
CID 108899194
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9390056
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8681664
(2S)-N-(2-cyanophenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]propanamide
CID 9114719

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide (CID 9389795) is (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide is C[C@H](C(=O)Nc1ccccc1C#N)[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide?
The InChIKey is NWQQPVRSJIKNFS-MRXNPFEDSA-P. The full InChI is InChI=1S/C21H23ClN4O/c1-16(21(27)24-20-5-3-2-4-18(20)14-23)26-12-10-25(11-13-26)15-17-6-8-19(22)9-7-17/h2-9,16H,10-13,15H2,1H3,(H,24,27)/p+2/t16-/m1/s1.
What are the key properties of (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide?
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide has a molecular weight of 384.91 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 9389795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).