N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide

C24H31N5O2 — CID 155168844

IUPACN-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide
SMILESCc1cc(-c2nc3ccccc3o2)ccc1NC(=O)CN1CCN(CCN(C)C)CC1
InChIInChI=1S/C24H31N5O2/c1-18-16-19(24-26-21-6-4-5-7-22(21)31-24)8-9-20(18)25-23(30)17-29-14-12-28(13-15-29)11-10-27(2)3/h4-9,16H,10-15,17H2,1-3H3,(H,25,30)
InChIKeyXXZAIKUGZGEDTH-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.92
Rot. Bonds7

About N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide

N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide (PubChem CID 155168844) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide
PubChem CID155168844
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide
SMILESCc1cc(-c2nc3ccccc3o2)ccc1NC(=O)CN1CCN(CCN(C)C)CC1
InChIInChI=1S/C24H31N5O2/c1-18-16-19(24-26-21-6-4-5-7-22(21)31-24)8-9-20(18)25-23(30)17-29-14-12-28(13-15-29)11-10-27(2)3/h4-9,16H,10-15,17H2,1-3H3,(H,25,30)
InChIKeyXXZAIKUGZGEDTH-UHFFFAOYSA-N
XLogP2.92
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide (CID 155168844) is N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide is Cc1cc(-c2nc3ccccc3o2)ccc1NC(=O)CN1CCN(CCN(C)C)CC1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide?
The InChIKey is XXZAIKUGZGEDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-18-16-19(24-26-21-6-4-5-7-22(21)31-24)8-9-20(18)25-23(30)17-29-14-12-28(13-15-29)11-10-27(2)3/h4-9,16H,10-15,17H2,1-3H3,(H,25,30).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide?
N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide has a molecular weight of 421.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 155168844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).