7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine

C28H41N5O — CID 70948324

IUPAC7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine
SMILESCCCCCN(C)c1ccc2c(CCC3CCN(c4ccccn4)CC3)noc2c1CN(C)C
InChIInChI=1S/C28H41N5O/c1-5-6-9-18-32(4)26-14-12-23-25(30-34-28(23)24(26)21-31(2)3)13-11-22-15-19-33(20-16-22)27-10-7-8-17-29-27/h7-8,10,12,14,17,22H,5-6,9,11,13,15-16,18-21H2,1-4H3
InChIKeyMLPGCYMXNRTPTC-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.76
Rot. Bonds11

About 7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine

7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine (PubChem CID 70948324) has the molecular formula C28H41N5O and a molecular weight of 463.67 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine
PubChem CID70948324
Molecular FormulaC28H41N5O
Molecular Weight463.67 g/mol
Exact Mass463.33
IUPAC Name7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine
SMILESCCCCCN(C)c1ccc2c(CCC3CCN(c4ccccn4)CC3)noc2c1CN(C)C
InChIInChI=1S/C28H41N5O/c1-5-6-9-18-32(4)26-14-12-23-25(30-34-28(23)24(26)21-31(2)3)13-11-22-15-19-33(20-16-22)27-10-7-8-17-29-27/h7-8,10,12,14,17,22H,5-6,9,11,13,15-16,18-21H2,1-4H3
InChIKeyMLPGCYMXNRTPTC-UHFFFAOYSA-N
XLogP5.76
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine?
The IUPAC name of 7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine (CID 70948324) is 7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine.
What is the SMILES notation for 7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine?
The canonical SMILES for 7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine is CCCCCN(C)c1ccc2c(CCC3CCN(c4ccccn4)CC3)noc2c1CN(C)C.
What is the InChIKey of 7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine?
The InChIKey is MLPGCYMXNRTPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O/c1-5-6-9-18-32(4)26-14-12-23-25(30-34-28(23)24(26)21-31(2)3)13-11-22-15-19-33(20-16-22)27-10-7-8-17-29-27/h7-8,10,12,14,17,22H,5-6,9,11,13,15-16,18-21H2,1-4H3.
What are the key properties of 7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine?
7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine has a molecular weight of 463.67 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-N-methyl-N-pentyl-3-[2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-amine is sourced from PubChem (CID 70948324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).