N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine

C25H31N3OS — CID 142566879

IUPACN-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc(CN2CCN(C)c3ccccc3C2)c1)c1cccs1
InChIInChI=1S/C25H31N3OS/c1-26-13-12-24(25-11-6-16-30-25)29-22-9-5-7-20(17-22)18-28-15-14-27(2)23-10-4-3-8-21(23)19-28/h3-11,16-17,24,26H,12-15,18-19H2,1-2H3
InChIKeyNPZWPKSRTQJPHR-UHFFFAOYSA-N
MW421.61 g/mol
LogP4.93
Rot. Bonds8

About N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine

N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine (PubChem CID 142566879) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
PubChem CID142566879
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC NameN-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc(CN2CCN(C)c3ccccc3C2)c1)c1cccs1
InChIInChI=1S/C25H31N3OS/c1-26-13-12-24(25-11-6-16-30-25)29-22-9-5-7-20(17-22)18-28-15-14-27(2)23-10-4-3-8-21(23)19-28/h3-11,16-17,24,26H,12-15,18-19H2,1-2H3
InChIKeyNPZWPKSRTQJPHR-UHFFFAOYSA-N
XLogP4.93
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine (CID 142566879) is N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1cccc(CN2CCN(C)c3ccccc3C2)c1)c1cccs1.
What is the InChIKey of N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
The InChIKey is NPZWPKSRTQJPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-26-13-12-24(25-11-6-16-30-25)29-22-9-5-7-20(17-22)18-28-15-14-27(2)23-10-4-3-8-21(23)19-28/h3-11,16-17,24,26H,12-15,18-19H2,1-2H3.
What are the key properties of N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
N-methyl-3-[3-[(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine has a molecular weight of 421.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 142566879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).