2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride

C22H28ClN3O4 — CID 120986280

IUPAC2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C22H27N3O4.ClH/c1-28-16-20(23)22(27)25-13-11-24(12-14-25)21(26)18-7-9-19(10-8-18)29-15-17-5-3-2-4-6-17;/h2-10,20H,11-16,23H2,1H3;1H
InChIKeyGFQNEPFOCNIKJJ-UHFFFAOYSA-N
MW433.94 g/mol
LogP1.95
Rot. Bonds7

About 2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride

2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 120986280) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID120986280
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C22H27N3O4.ClH/c1-28-16-20(23)22(27)25-13-11-24(12-14-25)21(26)18-7-9-19(10-8-18)29-15-17-5-3-2-4-6-17;/h2-10,20H,11-16,23H2,1H3;1H
InChIKeyGFQNEPFOCNIKJJ-UHFFFAOYSA-N
XLogP1.95
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119728405
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 78882516
2-amino-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988456
[4-[[4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]-phenylmethanone
CID 87056027
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2994482
ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
2-amino-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120985449
2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120984969
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
[4-(4-methoxybenzoyl)piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]phenyl]methanone
CID 87055955
(4-phenylmethoxyphenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 155318665

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 120986280) is 2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride is COCC(N)C(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1.Cl.
What is the InChIKey of 2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is GFQNEPFOCNIKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.ClH/c1-28-16-20(23)22(27)25-13-11-24(12-14-25)21(26)18-7-9-19(10-8-18)29-15-17-5-3-2-4-6-17;/h2-10,20H,11-16,23H2,1H3;1H.
What are the key properties of 2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride?
2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 433.94 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120986280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).