3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide

C26H35ClN2O2 — CID 58080418

IUPAC3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1ccccc1
InChIInChI=1S/C26H35ClN2O2/c1-19(2)17-29(26(30)20(3)15-28-16-21-9-5-4-6-10-21)18-22-13-23-11-7-8-12-31-25(23)24(27)14-22/h4-6,9-10,13-14,19-20,28H,7-8,11-12,15-18H2,1-3H3
InChIKeyMIYAVPIGCVNGIM-UHFFFAOYSA-N
MW443.03 g/mol
LogP5.47
Rot. Bonds9

About 3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide

3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 58080418) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is 3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID58080418
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC Name3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1ccccc1
InChIInChI=1S/C26H35ClN2O2/c1-19(2)17-29(26(30)20(3)15-28-16-21-9-5-4-6-10-21)18-22-13-23-11-7-8-12-31-25(23)24(27)14-22/h4-6,9-10,13-14,19-20,28H,7-8,11-12,15-18H2,1-3H3
InChIKeyMIYAVPIGCVNGIM-UHFFFAOYSA-N
XLogP5.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide (CID 58080418) is 3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide is CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is MIYAVPIGCVNGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O2/c1-19(2)17-29(26(30)20(3)15-28-16-21-9-5-4-6-10-21)18-22-13-23-11-7-8-12-31-25(23)24(27)14-22/h4-6,9-10,13-14,19-20,28H,7-8,11-12,15-18H2,1-3H3.
What are the key properties of 3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide?
3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 443.03 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 58080418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).