1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one

C25H35N3O3 — CID 73316785

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one
SMILESCOc1ccc(N2CCN(C(=O)C(CNOCc3ccccc3)CC(C)C)CC2)cc1
InChIInChI=1S/C25H35N3O3/c1-20(2)17-22(18-26-31-19-21-7-5-4-6-8-21)25(29)28-15-13-27(14-16-28)23-9-11-24(30-3)12-10-23/h4-12,20,22,26H,13-19H2,1-3H3
InChIKeyIAAQZMBLDPEOOB-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.73
Rot. Bonds10

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one

1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one (PubChem CID 73316785) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one
PubChem CID73316785
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one
SMILESCOc1ccc(N2CCN(C(=O)C(CNOCc3ccccc3)CC(C)C)CC2)cc1
InChIInChI=1S/C25H35N3O3/c1-20(2)17-22(18-26-31-19-21-7-5-4-6-8-21)25(29)28-15-13-27(14-16-28)23-9-11-24(30-3)12-10-23/h4-12,20,22,26H,13-19H2,1-3H3
InChIKeyIAAQZMBLDPEOOB-UHFFFAOYSA-N
XLogP3.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methylpentyl]-N-phenylmethoxyformamide
CID 59840877
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22689945
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenyl-2-pyrrol-1-ylpropan-1-one
CID 5307622
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylpentan-1-one
CID 55334269
2-cyclopropyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110416964
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55918145

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one (CID 73316785) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one is COc1ccc(N2CCN(C(=O)C(CNOCc3ccccc3)CC(C)C)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one?
The InChIKey is IAAQZMBLDPEOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-20(2)17-22(18-26-31-19-21-7-5-4-6-8-21)25(29)28-15-13-27(14-16-28)23-9-11-24(30-3)12-10-23/h4-12,20,22,26H,13-19H2,1-3H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one has a molecular weight of 425.57 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-2-[(phenylmethoxyamino)methyl]pentan-1-one is sourced from PubChem (CID 73316785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).