(5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride

C18H31Cl2N3O2 — CID 120646446

IUPAC(5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride
SMILESCCOCCN1CCN(C(=O)c2cc(N)ccc2C)CC1CC.Cl.Cl
InChIInChI=1S/C18H29N3O2.2ClH/c1-4-16-13-21(9-8-20(16)10-11-23-5-2)18(22)17-12-15(19)7-6-14(17)3;;/h6-7,12,16H,4-5,8-11,13,19H2,1-3H3;2*1H
InChIKeyBBVMYNGTQKQNQA-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.99
Rot. Bonds6

About (5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride

(5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride (PubChem CID 120646446) has the molecular formula C18H31Cl2N3O2 and a molecular weight of 392.37 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride
PubChem CID120646446
Molecular FormulaC18H31Cl2N3O2
Molecular Weight392.37 g/mol
Exact Mass391.18
IUPAC Name(5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride
SMILESCCOCCN1CCN(C(=O)c2cc(N)ccc2C)CC1CC.Cl.Cl
InChIInChI=1S/C18H29N3O2.2ClH/c1-4-16-13-21(9-8-20(16)10-11-23-5-2)18(22)17-12-15(19)7-6-14(17)3;;/h6-7,12,16H,4-5,8-11,13,19H2,1-3H3;2*1H
InChIKeyBBVMYNGTQKQNQA-UHFFFAOYSA-N
XLogP2.99
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-methylphenyl)-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120646440
(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride
CID 119880485
(5-amino-2-methylphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 120633127
(5-amino-2-methylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113416759
1-(5-amino-2-methylbenzoyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 120622057
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
(1-aminocyclopropyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone
CID 119880418
1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704580
2-(cyclopropylmethylamino)-1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethanone;dihydrochloride
CID 119880457
[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119880491
(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168605
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride (CID 120646446) is (5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride is CCOCCN1CCN(C(=O)c2cc(N)ccc2C)CC1CC.Cl.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride?
The InChIKey is BBVMYNGTQKQNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.2ClH/c1-4-16-13-21(9-8-20(16)10-11-23-5-2)18(22)17-12-15(19)7-6-14(17)3;;/h6-7,12,16H,4-5,8-11,13,19H2,1-3H3;2*1H.
What are the key properties of (5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride?
(5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride has a molecular weight of 392.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120646446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).