N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine

C27H33N3O — CID 142566927

IUPACN-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine
SMILESCNCCC(OCc1cccc(N2CCN(C)c3ccccc3C2)c1)c1ccccc1
InChIInChI=1S/C27H33N3O/c1-28-16-15-27(23-10-4-3-5-11-23)31-21-22-9-8-13-25(19-22)30-18-17-29(2)26-14-7-6-12-24(26)20-30/h3-14,19,27-28H,15-18,20-21H2,1-2H3
InChIKeyVZJRBRGPUOKNEG-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.01
Rot. Bonds8

About N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine

N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine (PubChem CID 142566927) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine
PubChem CID142566927
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC NameN-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine
SMILESCNCCC(OCc1cccc(N2CCN(C)c3ccccc3C2)c1)c1ccccc1
InChIInChI=1S/C27H33N3O/c1-28-16-15-27(23-10-4-3-5-11-23)31-21-22-9-8-13-25(19-22)30-18-17-29(2)26-14-7-6-12-24(26)20-30/h3-14,19,27-28H,15-18,20-21H2,1-2H3
InChIKeyVZJRBRGPUOKNEG-UHFFFAOYSA-N
XLogP5.01
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine?
The IUPAC name of N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine (CID 142566927) is N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine.
What is the SMILES notation for N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine?
The canonical SMILES for N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine is CNCCC(OCc1cccc(N2CCN(C)c3ccccc3C2)c1)c1ccccc1.
What is the InChIKey of N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine?
The InChIKey is VZJRBRGPUOKNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-28-16-15-27(23-10-4-3-5-11-23)31-21-22-9-8-13-25(19-22)30-18-17-29(2)26-14-7-6-12-24(26)20-30/h3-14,19,27-28H,15-18,20-21H2,1-2H3.
What are the key properties of N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine?
N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine has a molecular weight of 415.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[3-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)phenyl]methoxy]-3-phenylpropan-1-amine is sourced from PubChem (CID 142566927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).