(2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one

C22H27N3O3 — CID 119285208

IUPAC(2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCOc1ccccc1C(=O)N1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-2-28-20-11-7-6-10-18(20)21(26)24-12-14-25(15-13-24)22(27)19(23)16-17-8-4-3-5-9-17/h3-11,19H,2,12-16,23H2,1H3/t19-/m0/s1
InChIKeyWTJGJJISSMALIJ-IBGZPJMESA-N
MW381.48 g/mol
LogP1.94
Rot. Bonds6

About (2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one

(2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 119285208) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID119285208
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCOc1ccccc1C(=O)N1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-2-28-20-11-7-6-10-18(20)21(26)24-12-14-25(15-13-24)22(27)19(23)16-17-8-4-3-5-9-17/h3-11,19H,2,12-16,23H2,1H3/t19-/m0/s1
InChIKeyWTJGJJISSMALIJ-IBGZPJMESA-N
XLogP1.94
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
3-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119285201
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119826529
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
(2-ethoxyphenyl)-[4-[1-(2-phenylethyl)pyrrole-2-carbonyl]piperazin-1-yl]methanone
CID 86876337
(2-ethoxyphenyl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95613064
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-phenylpropan-1-one
CID 61430391
4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
CID 120588432
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one (CID 119285208) is (2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one is CCOc1ccccc1C(=O)N1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is WTJGJJISSMALIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-28-20-11-7-6-10-18(20)21(26)24-12-14-25(15-13-24)22(27)19(23)16-17-8-4-3-5-9-17/h3-11,19H,2,12-16,23H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one?
(2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 381.48 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 119285208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).