N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide

C12H29N5O+2 — CID 20689085

IUPACN-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide
SMILESCC(C)[N+]1(C)CC[N+](N)(CC(=O)NCCN)CC1
InChIInChI=1S/C12H28N5O/c1-11(2)16(3)6-8-17(14,9-7-16)10-12(18)15-5-4-13/h11H,4-10,13-14H2,1-3H3/q+1/p+1
InChIKeyDFDJQYJMWBZMOF-UHFFFAOYSA-O
MW259.40 g/mol
LogP-1.38
Rot. Bonds5

About N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide

N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide (PubChem CID 20689085) has the molecular formula C12H29N5O+2 and a molecular weight of 259.40 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide
PubChem CID20689085
Molecular FormulaC12H29N5O+2
Molecular Weight259.40 g/mol
Exact Mass259.24
IUPAC NameN-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide
SMILESCC(C)[N+]1(C)CC[N+](N)(CC(=O)NCCN)CC1
InChIInChI=1S/C12H28N5O/c1-11(2)16(3)6-8-17(14,9-7-16)10-12(18)15-5-4-13/h11H,4-10,13-14H2,1-3H3/q+1/p+1
InChIKeyDFDJQYJMWBZMOF-UHFFFAOYSA-O
XLogP-1.38
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide?
The IUPAC name of N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide (CID 20689085) is N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide is CC(C)[N+]1(C)CC[N+](N)(CC(=O)NCCN)CC1.
What is the InChIKey of N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide?
The InChIKey is DFDJQYJMWBZMOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H28N5O/c1-11(2)16(3)6-8-17(14,9-7-16)10-12(18)15-5-4-13/h11H,4-10,13-14H2,1-3H3/q+1/p+1.
What are the key properties of N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide?
N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide has a molecular weight of 259.40 g/mol, XLogP of -1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-(1-amino-4-methyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)acetamide is sourced from PubChem (CID 20689085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).