2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride

C19H31Cl2N3O — CID 119843108

IUPAC2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)N2CCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C19H29N3O.2ClH/c20-18-8-6-16(7-9-18)14-19(23)22-12-10-21(11-13-22)15-17-4-2-1-3-5-17;;/h6-9,17H,1-5,10-15,20H2;2*1H
InChIKeyJTHHIXPATOBAII-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.38
Rot. Bonds4

About 2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride

2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119843108) has the molecular formula C19H31Cl2N3O and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119843108
Molecular FormulaC19H31Cl2N3O
Molecular Weight388.38 g/mol
Exact Mass387.18
IUPAC Name2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)N2CCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C19H29N3O.2ClH/c20-18-8-6-16(7-9-18)14-19(23)22-12-10-21(11-13-22)15-17-4-2-1-3-5-17;;/h6-9,17H,1-5,10-15,20H2;2*1H
InChIKeyJTHHIXPATOBAII-UHFFFAOYSA-N
XLogP3.38
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
2-[4-(aminomethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 63589421
2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837247
2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 119836881
2-(3-aminophenyl)-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 62499348
2-(4-chlorophenyl)-1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 119930221
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
2-[1-[2-(4-aminophenyl)acetyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 119879430
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
2-phenyl-1-[4-(piperidin-3-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 119930059
2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
CID 62823044
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride (CID 119843108) is 2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.Nc1ccc(CC(=O)N2CCN(CC3CCCCC3)CC2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is JTHHIXPATOBAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.2ClH/c20-18-8-6-16(7-9-18)14-19(23)22-12-10-21(11-13-22)15-17-4-2-1-3-5-17;;/h6-9,17H,1-5,10-15,20H2;2*1H.
What are the key properties of 2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride?
2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 388.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119843108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).