1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C25H30N4O2 — CID 58018364

IUPAC1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILES[C-]#[N+]c1ccc(COc2ccc3c(CCC4CCNCC4)noc3c2CN(C)C)cc1
InChIInChI=1S/C25H30N4O2/c1-26-20-7-4-19(5-8-20)17-30-24-11-9-21-23(10-6-18-12-14-27-15-13-18)28-31-25(21)22(24)16-29(2)3/h4-5,7-9,11,18,27H,6,10,12-17H2,2-3H3
InChIKeyKWPBCTQAMKMBJF-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.95
Rot. Bonds8

About 1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018364) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018364
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILES[C-]#[N+]c1ccc(COc2ccc3c(CCC4CCNCC4)noc3c2CN(C)C)cc1
InChIInChI=1S/C25H30N4O2/c1-26-20-7-4-19(5-8-20)17-30-24-11-9-21-23(10-6-18-12-14-27-15-13-18)28-31-25(21)22(24)16-29(2)3/h4-5,7-9,11,18,27H,6,10,12-17H2,2-3H3
InChIKeyKWPBCTQAMKMBJF-UHFFFAOYSA-N
XLogP4.95
TPSA54.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018364) is 1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is [C-]#[N+]c1ccc(COc2ccc3c(CCC4CCNCC4)noc3c2CN(C)C)cc1.
What is the InChIKey of 1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is KWPBCTQAMKMBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-26-20-7-4-19(5-8-20)17-30-24-11-9-21-23(10-6-18-12-14-27-15-13-18)28-31-25(21)22(24)16-29(2)3/h4-5,7-9,11,18,27H,6,10,12-17H2,2-3H3.
What are the key properties of 1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 418.54 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).