1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane

C22H44N4 — CID 177124057

IUPAC1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane
SMILESCC(C)N1CCC(CN2CCN(C3CCCN(C(C)C)CC3)CC2)CC1
InChIInChI=1S/C22H44N4/c1-19(2)24-10-5-6-22(9-13-24)26-16-14-23(15-17-26)18-21-7-11-25(12-8-21)20(3)4/h19-22H,5-18H2,1-4H3
InChIKeyBXENTJKZJRELSZ-UHFFFAOYSA-N
MW364.62 g/mol
LogP2.99
Rot. Bonds5

About 1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane

1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane (PubChem CID 177124057) has the molecular formula C22H44N4 and a molecular weight of 364.62 g/mol. Its IUPAC name is 1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane.

Molecular Properties

Compound Name1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane
PubChem CID177124057
Molecular FormulaC22H44N4
Molecular Weight364.62 g/mol
Exact Mass364.36
IUPAC Name1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane
SMILESCC(C)N1CCC(CN2CCN(C3CCCN(C(C)C)CC3)CC2)CC1
InChIInChI=1S/C22H44N4/c1-19(2)24-10-5-6-22(9-13-24)26-16-14-23(15-17-26)18-21-7-11-25(12-8-21)20(3)4/h19-22H,5-18H2,1-4H3
InChIKeyBXENTJKZJRELSZ-UHFFFAOYSA-N
XLogP2.99
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-propan-2-yl-4-[[4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]methyl]piperidine
CID 168786072
1-(4-butan-2-ylcyclohexyl)-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine
CID 170953915
1-[3-(difluoromethyl)-3-propan-2-ylcyclobutyl]-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine
CID 170951744
1-propan-2-yl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1-propan-2-yl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine
CID 167695333
4-(azetidin-1-yl)-1-propan-2-ylpiperidine
CID 21054794
1-methyl-4-[(1-methylpiperidin-4-yl)methyl]piperazine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine
CID 91309276
1-tert-butyl-4-[1-[(1-propan-2-ylpiperidin-4-yl)methyl]azetidin-3-yl]piperazine
CID 172511550
1-methyl-4-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutyl]piperazine
CID 176935979
1-(1,3-dimethylcyclobutyl)-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine
CID 170952684
3-propan-2-yl-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
CID 155184308
1-(3-propan-2-ylcyclobutyl)-4-[(4-propan-2-ylcyclohexyl)methyl]piperazine
CID 170953584
1-pentyl-4-(1-propan-2-ylpiperidin-4-yl)piperazine
CID 166118536

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane?
The IUPAC name of 1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane (CID 177124057) is 1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane.
What is the SMILES notation for 1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane?
The canonical SMILES for 1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane is CC(C)N1CCC(CN2CCN(C3CCCN(C(C)C)CC3)CC2)CC1.
What is the InChIKey of 1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane?
The InChIKey is BXENTJKZJRELSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4/c1-19(2)24-10-5-6-22(9-13-24)26-16-14-23(15-17-26)18-21-7-11-25(12-8-21)20(3)4/h19-22H,5-18H2,1-4H3.
What are the key properties of 1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane?
1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane has a molecular weight of 364.62 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane is sourced from PubChem (CID 177124057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).