(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide

C20H32N3O+ — CID 2411592

IUPAC(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1cccc(N2CC[NH+]([C@@H](C)C(=O)NC3CCCC3)CC2)c1C
InChIInChI=1S/C20H31N3O/c1-15-7-6-10-19(16(15)2)23-13-11-22(12-14-23)17(3)20(24)21-18-8-4-5-9-18/h6-7,10,17-18H,4-5,8-9,11-14H2,1-3H3,(H,21,24)/p+1/t17-/m0/s1
InChIKeyLCEYNTVPLYUGCK-KRWDZBQOSA-O
MW330.50 g/mol
LogP1.46
Rot. Bonds4

About (2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 2411592) has the molecular formula C20H32N3O+ and a molecular weight of 330.50 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID2411592
Molecular FormulaC20H32N3O+
Molecular Weight330.50 g/mol
Exact Mass330.25
IUPAC Name(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCc1cccc(N2CC[NH+]([C@@H](C)C(=O)NC3CCCC3)CC2)c1C
InChIInChI=1S/C20H31N3O/c1-15-7-6-10-19(16(15)2)23-13-11-22(12-14-23)17(3)20(24)21-18-8-4-5-9-18/h6-7,10,17-18H,4-5,8-9,11-14H2,1-3H3,(H,21,24)/p+1/t17-/m0/s1
InChIKeyLCEYNTVPLYUGCK-KRWDZBQOSA-O
XLogP1.46
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(cyclopentylcarbamoyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582654
(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528570
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108868301
(2R)-N-cycloheptyl-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276816
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9460062
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435308
N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17371349
(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9257102
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8704526
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928019

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide (CID 2411592) is (2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide is Cc1cccc(N2CC[NH+]([C@@H](C)C(=O)NC3CCCC3)CC2)c1C.
What is the InChIKey of (2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is LCEYNTVPLYUGCK-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H31N3O/c1-15-7-6-10-19(16(15)2)23-13-11-22(12-14-23)17(3)20(24)21-18-8-4-5-9-18/h6-7,10,17-18H,4-5,8-9,11-14H2,1-3H3,(H,21,24)/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 330.50 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 2411592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).