N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine

C31H36N2O2 — CID 70024138

IUPACN-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine
SMILESCc1ccc(-c2ccc3c(c2)C=C(CNc2ccc(CN(C)C4CCOCC4)cc2)CCO3)cc1
InChIInChI=1S/C31H36N2O2/c1-23-3-7-26(8-4-23)27-9-12-31-28(20-27)19-25(13-18-35-31)21-32-29-10-5-24(6-11-29)22-33(2)30-14-16-34-17-15-30/h3-12,19-20,30,32H,13-18,21-22H2,1-2H3
InChIKeyOQBJAXVKCPFDOA-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.55
Rot. Bonds7

About N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine

N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine (PubChem CID 70024138) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine
PubChem CID70024138
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC NameN-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine
SMILESCc1ccc(-c2ccc3c(c2)C=C(CNc2ccc(CN(C)C4CCOCC4)cc2)CCO3)cc1
InChIInChI=1S/C31H36N2O2/c1-23-3-7-26(8-4-23)27-9-12-31-28(20-27)19-25(13-18-35-31)21-32-29-10-5-24(6-11-29)22-33(2)30-14-16-34-17-15-30/h3-12,19-20,30,32H,13-18,21-22H2,1-2H3
InChIKeyOQBJAXVKCPFDOA-UHFFFAOYSA-N
XLogP6.55
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine?
The IUPAC name of N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine (CID 70024138) is N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine?
The canonical SMILES for N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine is Cc1ccc(-c2ccc3c(c2)C=C(CNc2ccc(CN(C)C4CCOCC4)cc2)CCO3)cc1.
What is the InChIKey of N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine?
The InChIKey is OQBJAXVKCPFDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-23-3-7-26(8-4-23)27-9-12-31-28(20-27)19-25(13-18-35-31)21-32-29-10-5-24(6-11-29)22-33(2)30-14-16-34-17-15-30/h3-12,19-20,30,32H,13-18,21-22H2,1-2H3.
What are the key properties of N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine?
N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine has a molecular weight of 468.64 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 70024138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).