2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid

C16H31N3O2 — CID 65422711

IUPAC2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid
SMILESCCCN1CCCC(CC(=O)O)(N2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3O2/c1-3-7-18-8-4-5-16(6-9-18,14-15(20)21)19-12-10-17(2)11-13-19/h3-14H2,1-2H3,(H,20,21)
InChIKeyNNZTVWICSSSXPF-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.34
Rot. Bonds5

About 2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid

2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid (PubChem CID 65422711) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid
PubChem CID65422711
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid
SMILESCCCN1CCCC(CC(=O)O)(N2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3O2/c1-3-7-18-8-4-5-16(6-9-18,14-15(20)21)19-12-10-17(2)11-13-19/h3-14H2,1-2H3,(H,20,21)
InChIKeyNNZTVWICSSSXPF-UHFFFAOYSA-N
XLogP1.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid (CID 65422711) is 2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid is CCCN1CCCC(CC(=O)O)(N2CCN(C)CC2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid?
The InChIKey is NNZTVWICSSSXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-3-7-18-8-4-5-16(6-9-18,14-15(20)21)19-12-10-17(2)11-13-19/h3-14H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid?
2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid has a molecular weight of 297.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)-1-propylazepan-4-yl]acetic acid is sourced from PubChem (CID 65422711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).