N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride

C22H23ClN4O2 — CID 44622045

IUPACN'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCN(Cc1ccc(Oc2ccccn2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C22H22N4O2.ClH/c23-13-5-15-26(22-25-19-6-1-2-7-20(19)28-22)16-17-9-11-18(12-10-17)27-21-8-3-4-14-24-21;/h1-4,6-12,14H,5,13,15-16,23H2;1H
InChIKeyITMFGSWJCDUMSN-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.79
Rot. Bonds8

About N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride

N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride (PubChem CID 44622045) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride
PubChem CID44622045
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC NameN'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCN(Cc1ccc(Oc2ccccn2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C22H22N4O2.ClH/c23-13-5-15-26(22-25-19-6-1-2-7-20(19)28-22)16-17-9-11-18(12-10-17)27-21-8-3-4-14-24-21;/h1-4,6-12,14H,5,13,15-16,23H2;1H
InChIKeyITMFGSWJCDUMSN-UHFFFAOYSA-N
XLogP4.79
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride (CID 44622045) is N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride is Cl.NCCCN(Cc1ccc(Oc2ccccn2)cc1)c1nc2ccccc2o1.
What is the InChIKey of N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride?
The InChIKey is ITMFGSWJCDUMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.ClH/c23-13-5-15-26(22-25-19-6-1-2-7-20(19)28-22)16-17-9-11-18(12-10-17)27-21-8-3-4-14-24-21;/h1-4,6-12,14H,5,13,15-16,23H2;1H.
What are the key properties of N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride?
N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride has a molecular weight of 410.91 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzoxazol-2-yl)-N'-[(4-pyridin-2-yloxyphenyl)methyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 44622045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).