2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

C26H35N5O2 — CID 155168361

IUPAC2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCc1ccc2oc(-c3ccc(NC(=O)CN4CCN(CCCN(C)C)CC4)c(C)c3)nc2c1
InChIInChI=1S/C26H35N5O2/c1-19-6-9-24-23(16-19)28-26(33-24)21-7-8-22(20(2)17-21)27-25(32)18-31-14-12-30(13-15-31)11-5-10-29(3)4/h6-9,16-17H,5,10-15,18H2,1-4H3,(H,27,32)
InChIKeyYTNNAOYMMZANAT-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.62
Rot. Bonds8

About 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 155168361) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
PubChem CID155168361
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESCc1ccc2oc(-c3ccc(NC(=O)CN4CCN(CCCN(C)C)CC4)c(C)c3)nc2c1
InChIInChI=1S/C26H35N5O2/c1-19-6-9-24-23(16-19)28-26(33-24)21-7-8-22(20(2)17-21)27-25(32)18-31-14-12-30(13-15-31)11-5-10-29(3)4/h6-9,16-17H,5,10-15,18H2,1-4H3,(H,27,32)
InChIKeyYTNNAOYMMZANAT-UHFFFAOYSA-N
XLogP3.62
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 155168361) is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is Cc1ccc2oc(-c3ccc(NC(=O)CN4CCN(CCCN(C)C)CC4)c(C)c3)nc2c1.
What is the InChIKey of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
The InChIKey is YTNNAOYMMZANAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-19-6-9-24-23(16-19)28-26(33-24)21-7-8-22(20(2)17-21)27-25(32)18-31-14-12-30(13-15-31)11-5-10-29(3)4/h6-9,16-17H,5,10-15,18H2,1-4H3,(H,27,32).
What are the key properties of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 449.60 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 155168361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).