N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine

C22H32N4O — CID 24866118

IUPACN-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine
SMILESCCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nocc2C1
InChIInChI=1S/C22H32N4O/c1-2-10-25(21-8-9-22-19(17-21)18-27-23-22)14-11-24-12-15-26(16-13-24)20-6-4-3-5-7-20/h3-7,18,21H,2,8-17H2,1H3
InChIKeyFVLVETKUEQQGET-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.07
Rot. Bonds7

About N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine

N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine (PubChem CID 24866118) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine
PubChem CID24866118
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC NameN-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine
SMILESCCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nocc2C1
InChIInChI=1S/C22H32N4O/c1-2-10-25(21-8-9-22-19(17-21)18-27-23-22)14-11-24-12-15-26(16-13-24)20-6-4-3-5-7-20/h3-7,18,21H,2,8-17H2,1H3
InChIKeyFVLVETKUEQQGET-UHFFFAOYSA-N
XLogP3.07
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine?
The IUPAC name of N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine (CID 24866118) is N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine.
What is the SMILES notation for N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine?
The canonical SMILES for N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine is CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nocc2C1.
What is the InChIKey of N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine?
The InChIKey is FVLVETKUEQQGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-2-10-25(21-8-9-22-19(17-21)18-27-23-22)14-11-24-12-15-26(16-13-24)20-6-4-3-5-7-20/h3-7,18,21H,2,8-17H2,1H3.
What are the key properties of N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine?
N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine has a molecular weight of 368.53 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-amine is sourced from PubChem (CID 24866118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).