1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride

C21H32ClN3O3 — CID 119796866

IUPAC1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
SMILESCCc1ccc(OC(C)C(=O)N2CCN(C(=O)CNCC3CC3)CC2)cc1.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-3-17-6-8-19(9-7-17)27-16(2)21(26)24-12-10-23(11-13-24)20(25)15-22-14-18-4-5-18;/h6-9,16,18,22H,3-5,10-15H2,1-2H3;1H
InChIKeyMWGAKSNZEWLPST-UHFFFAOYSA-N
MW409.96 g/mol
LogP2.11
Rot. Bonds8

About 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride

1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride (PubChem CID 119796866) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
PubChem CID119796866
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
SMILESCCc1ccc(OC(C)C(=O)N2CCN(C(=O)CNCC3CC3)CC2)cc1.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-3-17-6-8-19(9-7-17)27-16(2)21(26)24-12-10-23(11-13-24)20(25)15-22-14-18-4-5-18;/h6-9,16,18,22H,3-5,10-15H2,1-2H3;1H
InChIKeyMWGAKSNZEWLPST-UHFFFAOYSA-N
XLogP2.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 146086073
1-[2-(4-ethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793784
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 119796851
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
CID 119796856
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 124683688
2-(4-ethylphenoxy)-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 111434630
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-ethylphenoxy)propan-1-one
CID 51704521
1-[4-[2-(4-ethoxyphenyl)acetyl]piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534665
(2R)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 40784143
N-cyclopropyl-2-(4-ethylphenoxy)propanamide
CID 60625156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride (CID 119796866) is 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride is CCc1ccc(OC(C)C(=O)N2CCN(C(=O)CNCC3CC3)CC2)cc1.Cl.
What is the InChIKey of 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride?
The InChIKey is MWGAKSNZEWLPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.ClH/c1-3-17-6-8-19(9-7-17)27-16(2)21(26)24-12-10-23(11-13-24)20(25)15-22-14-18-4-5-18;/h6-9,16,18,22H,3-5,10-15H2,1-2H3;1H.
What are the key properties of 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride?
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119796866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).