N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine

C20H20ClNO4 — CID 24534520

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine
SMILESClc1cc(CN(Cc2ccco2)Cc2ccco2)cc2c1OCCCO2
InChIInChI=1S/C20H20ClNO4/c21-18-10-15(11-19-20(18)26-9-3-8-25-19)12-22(13-16-4-1-6-23-16)14-17-5-2-7-24-17/h1-2,4-7,10-11H,3,8-9,12-14H2
InChIKeyCIZZMFPMAFANRU-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.89
Rot. Bonds6

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine (PubChem CID 24534520) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine
PubChem CID24534520
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine
SMILESClc1cc(CN(Cc2ccco2)Cc2ccco2)cc2c1OCCCO2
InChIInChI=1S/C20H20ClNO4/c21-18-10-15(11-19-20(18)26-9-3-8-25-19)12-22(13-16-4-1-6-23-16)14-17-5-2-7-24-17/h1-2,4-7,10-11H,3,8-9,12-14H2
InChIKeyCIZZMFPMAFANRU-UHFFFAOYSA-N
XLogP4.89
TPSA47.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine (CID 24534520) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine is Clc1cc(CN(Cc2ccco2)Cc2ccco2)cc2c1OCCCO2.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine?
The InChIKey is CIZZMFPMAFANRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c21-18-10-15(11-19-20(18)26-9-3-8-25-19)12-22(13-16-4-1-6-23-16)14-17-5-2-7-24-17/h1-2,4-7,10-11H,3,8-9,12-14H2.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine has a molecular weight of 373.84 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine is sourced from PubChem (CID 24534520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).