[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C20H22N4O2 — CID 75495914

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)C(CN)C1
InChIInChI=1S/C20H22N4O2/c1-23-9-10-24(16(12-21)13-23)20(25)15-7-8-18-17(11-15)19(26-22-18)14-5-3-2-4-6-14/h2-8,11,16H,9-10,12-13,21H2,1H3
InChIKeyWQPXVCLFCKDUSP-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.21
Rot. Bonds3

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 75495914) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID75495914
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)C(CN)C1
InChIInChI=1S/C20H22N4O2/c1-23-9-10-24(16(12-21)13-23)20(25)15-7-8-18-17(11-15)19(26-22-18)14-5-3-2-4-6-14/h2-8,11,16H,9-10,12-13,21H2,1H3
InChIKeyWQPXVCLFCKDUSP-UHFFFAOYSA-N
XLogP2.21
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)piperidin-2-yl]acetamide
CID 95382927
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 55653019
[2-(aminomethyl)-4-methylpiperazin-1-yl]-quinoxalin-6-ylmethanone
CID 80503980
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 80504536
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90586999
N-[(3S)-1-methylpiperidin-3-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 95976740
methyl (2S,4R)-4-methoxy-1-(3-phenyl-2,1-benzoxazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 100705749
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 121153510
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 75495914) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is CN1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is WQPXVCLFCKDUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-23-9-10-24(16(12-21)13-23)20(25)15-7-8-18-17(11-15)19(26-22-18)14-5-3-2-4-6-14/h2-8,11,16H,9-10,12-13,21H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 350.42 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 75495914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).