3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride

C22H28ClN3O3 — CID 119728405

IUPAC3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-17(23)15-21(26)24-11-13-25(14-12-24)22(27)19-7-9-20(10-8-19)28-16-18-5-3-2-4-6-18;/h2-10,17H,11-16,23H2,1H3;1H
InChIKeyKGNYQFDQYKIGLR-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.71
Rot. Bonds6

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

3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119728405) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119728405
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-17(23)15-21(26)24-11-13-25(14-12-24)22(27)19-7-9-20(10-8-19)28-16-18-5-3-2-4-6-18;/h2-10,17H,11-16,23H2,1H3;1H
InChIKeyKGNYQFDQYKIGLR-UHFFFAOYSA-N
XLogP2.71
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methoxy-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120986280
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
3-amino-1-[4-(2-phenylacetyl)piperazin-1-yl]butan-1-one
CID 119708809
[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
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 78882516
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
(4-phenylmethoxyphenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 155318665
3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 119751577
(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone
CID 134813184

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride (CID 119728405) is 3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1.Cl.
What is the InChIKey of 3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is KGNYQFDQYKIGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-17(23)15-21(26)24-11-13-25(14-12-24)22(27)19-7-9-20(10-8-19)28-16-18-5-3-2-4-6-18;/h2-10,17H,11-16,23H2,1H3;1H.
What are the key properties of 3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119728405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).