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

C25H33N5O2 — CID 162673256

IUPACN-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
SMILESCc1cc(-c2nc3ccccc3o2)ccc1NC(=O)CN1CCN(CCCN(C)C)CC1
InChIInChI=1S/C25H33N5O2/c1-19-17-20(25-27-22-7-4-5-8-23(22)32-25)9-10-21(19)26-24(31)18-30-15-13-29(14-16-30)12-6-11-28(2)3/h4-5,7-10,17H,6,11-16,18H2,1-3H3,(H,26,31)
InChIKeyXAGPRMFRWGCXJZ-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.31
Rot. Bonds8

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

N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide (PubChem CID 162673256) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
PubChem CID162673256
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide
SMILESCc1cc(-c2nc3ccccc3o2)ccc1NC(=O)CN1CCN(CCCN(C)C)CC1
InChIInChI=1S/C25H33N5O2/c1-19-17-20(25-27-22-7-4-5-8-23(22)32-25)9-10-21(19)26-24(31)18-30-15-13-29(14-16-30)12-6-11-28(2)3/h4-5,7-10,17H,6,11-16,18H2,1-3H3,(H,26,31)
InChIKeyXAGPRMFRWGCXJZ-UHFFFAOYSA-N
XLogP3.31
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.31
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-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide (CID 162673256) is N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide is Cc1cc(-c2nc3ccccc3o2)ccc1NC(=O)CN1CCN(CCCN(C)C)CC1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
The InChIKey is XAGPRMFRWGCXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-19-17-20(25-27-22-7-4-5-8-23(22)32-25)9-10-21(19)26-24(31)18-30-15-13-29(14-16-30)12-6-11-28(2)3/h4-5,7-10,17H,6,11-16,18H2,1-3H3,(H,26,31).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide?
N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide has a molecular weight of 435.57 g/mol, XLogP of 3.31, 8 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-[3-(dimethylamino)propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 162673256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).