N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride

C21H37Cl2N3O2 — CID 21154401

IUPACN-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride
SMILESCC(c1ccc(C2CCCC2)cc1)N(C)C(=O)CN1CCN(C)CC1.Cl.Cl.O
InChIInChI=1S/C21H33N3O.2ClH.H2O/c1-17(18-8-10-20(11-9-18)19-6-4-5-7-19)23(3)21(25)16-24-14-12-22(2)13-15-24;;;/h8-11,17,19H,4-7,12-16H2,1-3H3;2*1H;1H2
InChIKeyIMDHPCPNKVKDGL-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.13
Rot. Bonds5

About N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride

N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride (PubChem CID 21154401) has the molecular formula C21H37Cl2N3O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride.

Molecular Properties

Compound NameN-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride
PubChem CID21154401
Molecular FormulaC21H37Cl2N3O2
Molecular Weight434.45 g/mol
Exact Mass433.23
IUPAC NameN-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride
SMILESCC(c1ccc(C2CCCC2)cc1)N(C)C(=O)CN1CCN(C)CC1.Cl.Cl.O
InChIInChI=1S/C21H33N3O.2ClH.H2O/c1-17(18-8-10-20(11-9-18)19-6-4-5-7-19)23(3)21(25)16-24-14-12-22(2)13-15-24;;;/h8-11,17,19H,4-7,12-16H2,1-3H3;2*1H;1H2
InChIKeyIMDHPCPNKVKDGL-UHFFFAOYSA-N
XLogP3.13
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-piperidin-1-ylacetamide
CID 92968552
2-(4-aminopiperidin-1-yl)-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide
CID 79323070
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 134041775
bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 20838508
N-methyl-N-[1-(4-methylphenyl)ethyl]-2-piperazin-1-ylacetamide
CID 60939432
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903869
1-(4-cyclopentylphenyl)-4-(4-methylpiperazin-1-yl)butan-1-one
CID 827253
2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 62839206
1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119906682
1-[2-[methyl-[(1S)-1-pyridin-4-ylethyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 97117053
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903870
N-[1-(4-cyclopentylphenyl)ethyl]-N-methylprop-2-yn-1-amine;hydrochloride
CID 3066893

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride?
The IUPAC name of N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride (CID 21154401) is N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride.
What is the SMILES notation for N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride?
The canonical SMILES for N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride is CC(c1ccc(C2CCCC2)cc1)N(C)C(=O)CN1CCN(C)CC1.Cl.Cl.O.
What is the InChIKey of N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride?
The InChIKey is IMDHPCPNKVKDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2ClH.H2O/c1-17(18-8-10-20(11-9-18)19-6-4-5-7-19)23(3)21(25)16-24-14-12-22(2)13-15-24;;;/h8-11,17,19H,4-7,12-16H2,1-3H3;2*1H;1H2.
What are the key properties of N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride?
N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride has a molecular weight of 434.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyclopentylphenyl)ethyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;hydrate;dihydrochloride is sourced from PubChem (CID 21154401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).