N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine

C18H19Cl2N3O2 — CID 70691660

IUPACN-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESCOc1ccc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)oc2c1
InChIInChI=1S/C18H19Cl2N3O2/c1-24-13-4-6-16-17(10-13)25-18(23-16)22-8-2-7-21-11-12-3-5-14(19)15(20)9-12/h3-6,9-10,21H,2,7-8,11H2,1H3,(H,22,23)
InChIKeyYWLUMBZFAISSSJ-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.74
Rot. Bonds8

About N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine

N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine (PubChem CID 70691660) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine
PubChem CID70691660
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine
SMILESCOc1ccc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)oc2c1
InChIInChI=1S/C18H19Cl2N3O2/c1-24-13-4-6-16-17(10-13)25-18(23-16)22-8-2-7-21-11-12-3-5-14(19)15(20)9-12/h3-6,9-10,21H,2,7-8,11H2,1H3,(H,22,23)
InChIKeyYWLUMBZFAISSSJ-UHFFFAOYSA-N
XLogP4.74
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine (CID 70691660) is N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine is COc1ccc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)oc2c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine?
The InChIKey is YWLUMBZFAISSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/c1-24-13-4-6-16-17(10-13)25-18(23-16)22-8-2-7-21-11-12-3-5-14(19)15(20)9-12/h3-6,9-10,21H,2,7-8,11H2,1H3,(H,22,23).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine?
N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine has a molecular weight of 380.28 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 70691660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).