N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride

C23H30ClN3O — CID 71965160

IUPACN-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride
SMILESCc1ccc(NC(=O)CCN2CC[NH+](CC=Cc3ccccc3)CC2)cc1.[Cl-]
InChIInChI=1S/C23H29N3O.ClH/c1-20-9-11-22(12-10-20)24-23(27)13-15-26-18-16-25(17-19-26)14-5-8-21-6-3-2-4-7-21;/h2-12H,13-19H2,1H3,(H,24,27);1H
InChIKeyYWSHDSKFDKBTHI-UHFFFAOYSA-N
MW399.97 g/mol
LogP-0.76
Rot. Bonds7

About N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride

N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride (PubChem CID 71965160) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride
PubChem CID71965160
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC NameN-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride
SMILESCc1ccc(NC(=O)CCN2CC[NH+](CC=Cc3ccccc3)CC2)cc1.[Cl-]
InChIInChI=1S/C23H29N3O.ClH/c1-20-9-11-22(12-10-20)24-23(27)13-15-26-18-16-25(17-19-26)14-5-8-21-6-3-2-4-7-21;/h2-12H,13-19H2,1H3,(H,24,27);1H
InChIKeyYWSHDSKFDKBTHI-UHFFFAOYSA-N
XLogP-0.76
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide
CID 1413521
N-(4-methylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide chloride
CID 53312696
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544276
N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide;hydron;chloride
CID 5389665
N-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661863
N-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;dihydrochloride
CID 19661853
N-(4-methylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 2118628
N-(4-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 109030344
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539
N-(3,4-difluorophenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanamide;hydrochloride
CID 91962017
N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide
CID 177374603

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride?
The IUPAC name of N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride (CID 71965160) is N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride.
What is the SMILES notation for N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride?
The canonical SMILES for N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride is Cc1ccc(NC(=O)CCN2CC[NH+](CC=Cc3ccccc3)CC2)cc1.[Cl-].
What is the InChIKey of N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride?
The InChIKey is YWSHDSKFDKBTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.ClH/c1-20-9-11-22(12-10-20)24-23(27)13-15-26-18-16-25(17-19-26)14-5-8-21-6-3-2-4-7-21;/h2-12H,13-19H2,1H3,(H,24,27);1H.
What are the key properties of N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride?
N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride has a molecular weight of 399.97 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride is sourced from PubChem (CID 71965160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).