(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

C20H33N3O+2 — CID 9257102

IUPAC(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCc1ccccc1C[NH+]1CC[NH+]([C@@H](C)C(=O)NC2CCCC2)CC1
InChIInChI=1S/C20H31N3O/c1-16-7-3-4-8-18(16)15-22-11-13-23(14-12-22)17(2)20(24)21-19-9-5-6-10-19/h3-4,7-8,17,19H,5-6,9-15H2,1-2H3,(H,21,24)/p+2/t17-/m0/s1
InChIKeyQCKIASIUPUILBL-KRWDZBQOSA-P
MW331.50 g/mol
LogP-0.27
Rot. Bonds5

About (2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9257102) has the molecular formula C20H33N3O+2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9257102
Molecular FormulaC20H33N3O+2
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCc1ccccc1C[NH+]1CC[NH+]([C@@H](C)C(=O)NC2CCCC2)CC1
InChIInChI=1S/C20H31N3O/c1-16-7-3-4-8-18(16)15-22-11-13-23(14-12-22)17(2)20(24)21-19-9-5-6-10-19/h3-4,7-8,17,19H,5-6,9-15H2,1-2H3,(H,21,24)/p+2/t17-/m0/s1
InChIKeyQCKIASIUPUILBL-KRWDZBQOSA-P
XLogP-0.27
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348668
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435308
(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
CID 2411592
N-cyclopentyl-2-[(2-methylphenyl)methylsulfonyl]propanamide
CID 42961400
N-cyclopentyl-2-[(2-methylphenyl)methylamino]propanamide
CID 60647813
N-cyclohexyl-2-[(2-methylphenyl)methylamino]propanamide
CID 60647843
(2S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 9390414
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130463
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943813
(2S)-N-cyclopentyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8513050
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257283

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9257102) is (2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is Cc1ccccc1C[NH+]1CC[NH+]([C@@H](C)C(=O)NC2CCCC2)CC1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is QCKIASIUPUILBL-KRWDZBQOSA-P. The full InChI is InChI=1S/C20H31N3O/c1-16-7-3-4-8-18(16)15-22-11-13-23(14-12-22)17(2)20(24)21-19-9-5-6-10-19/h3-4,7-8,17,19H,5-6,9-15H2,1-2H3,(H,21,24)/p+2/t17-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 331.50 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9257102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).