[4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone

C23H28N4O4 — CID 118639792

IUPAC[4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone
SMILESCNCc1ccc(-c2ccc(C(=O)N3CCN(C(=O)C4(O)COC4)CC3)cc2)cc1N
InChIInChI=1S/C23H28N4O4/c1-25-13-19-7-6-18(12-20(19)24)16-2-4-17(5-3-16)21(28)26-8-10-27(11-9-26)22(29)23(30)14-31-15-23/h2-7,12,25,30H,8-11,13-15,24H2,1H3
InChIKeyHEWHRVQBVDXOAL-UHFFFAOYSA-N
MW424.50 g/mol
LogP0.70
Rot. Bonds5

About [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone

[4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 118639792) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone
PubChem CID118639792
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name[4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone
SMILESCNCc1ccc(-c2ccc(C(=O)N3CCN(C(=O)C4(O)COC4)CC3)cc2)cc1N
InChIInChI=1S/C23H28N4O4/c1-25-13-19-7-6-18(12-20(19)24)16-2-4-17(5-3-16)21(28)26-8-10-27(11-9-26)22(29)23(30)14-31-15-23/h2-7,12,25,30H,8-11,13-15,24H2,1H3
InChIKeyHEWHRVQBVDXOAL-UHFFFAOYSA-N
XLogP0.70
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(3-cyclopropyloxyphenyl)phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone
CID 118633886
5-[4-[4-(3-hydroxyoxetane-3-carbonyl)piperazine-1-carbonyl]phenyl]-2H-indole-2-carbonitrile
CID 160703524
[4-(3-aminoisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621612
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-6-yl)phenyl]methanone
CID 86273883
[4-(3-tert-butyl-5-methylphenyl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 159086261
[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275794
5-[4-[4-(1-hydroxycyclobutanecarbonyl)piperazine-1-carbonyl]phenyl]-1-benzofuran-3-carbonitrile
CID 139377212
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-[1-(oxetan-3-yl)indazol-5-yl]phenyl]methanone
CID 118621625
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(2,3-dihydro-1,3-benzoxazol-5-yl)phenyl]methanone
CID 118639566
[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-6-yl)phenyl]methanone
CID 118621456
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 118621508

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone (CID 118639792) is [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone is CNCc1ccc(-c2ccc(C(=O)N3CCN(C(=O)C4(O)COC4)CC3)cc2)cc1N.
What is the InChIKey of [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is HEWHRVQBVDXOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-25-13-19-7-6-18(12-20(19)24)16-2-4-17(5-3-16)21(28)26-8-10-27(11-9-26)22(29)23(30)14-31-15-23/h2-7,12,25,30H,8-11,13-15,24H2,1H3.
What are the key properties of [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone?
[4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 424.50 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-4-(methylaminomethyl)phenyl]phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118639792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).