ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane

C22H39N3 — CID 144717936

IUPACethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane
SMILESCC.CC1CCN(CC2=CC=C(CN3CCCN(C)CC3)C=CC2)C1
InChIInChI=1S/C20H33N3.C2H6/c1-18-9-12-23(15-18)17-20-6-3-5-19(7-8-20)16-22-11-4-10-21(2)13-14-22;1-2/h3,5,7-8,18H,4,6,9-17H2,1-2H3;1-2H3
InChIKeyHMNNHAZQVDINER-UHFFFAOYSA-N
MW345.57 g/mol
LogP3.80
Rot. Bonds4

About ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane

ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane (PubChem CID 144717936) has the molecular formula C22H39N3 and a molecular weight of 345.57 g/mol. Its IUPAC name is ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Nameethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane
PubChem CID144717936
Molecular FormulaC22H39N3
Molecular Weight345.57 g/mol
Exact Mass345.31
IUPAC Nameethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane
SMILESCC.CC1CCN(CC2=CC=C(CN3CCCN(C)CC3)C=CC2)C1
InChIInChI=1S/C20H33N3.C2H6/c1-18-9-12-23(15-18)17-20-6-3-5-19(7-8-20)16-22-11-4-10-21(2)13-14-22;1-2/h3,5,7-8,18H,4,6,9-17H2,1-2H3;1-2H3
InChIKeyHMNNHAZQVDINER-UHFFFAOYSA-N
XLogP3.80
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane?
The IUPAC name of ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane (CID 144717936) is ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane.
What is the SMILES notation for ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane?
The canonical SMILES for ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane is CC.CC1CCN(CC2=CC=C(CN3CCCN(C)CC3)C=CC2)C1.
What is the InChIKey of ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane?
The InChIKey is HMNNHAZQVDINER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3.C2H6/c1-18-9-12-23(15-18)17-20-6-3-5-19(7-8-20)16-22-11-4-10-21(2)13-14-22;1-2/h3,5,7-8,18H,4,6,9-17H2,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane?
ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane has a molecular weight of 345.57 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[[4-[(3-methylpyrrolidin-1-yl)methyl]cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 144717936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).