methyl 4-(6-aminohexyl)piperazine-1-carboxylate

C12H25N3O2 — CID 174315697

IUPACmethyl 4-(6-aminohexyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCCCCCN)CC1
InChIInChI=1S/C12H25N3O2/c1-17-12(16)15-10-8-14(9-11-15)7-5-3-2-4-6-13/h2-11,13H2,1H3
InChIKeyHUBNWWCONGPEFP-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.89
Rot. Bonds6

About methyl 4-(6-aminohexyl)piperazine-1-carboxylate

methyl 4-(6-aminohexyl)piperazine-1-carboxylate (PubChem CID 174315697) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 4-(6-aminohexyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-aminohexyl)piperazine-1-carboxylate
PubChem CID174315697
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Namemethyl 4-(6-aminohexyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCCCCCN)CC1
InChIInChI=1S/C12H25N3O2/c1-17-12(16)15-10-8-14(9-11-15)7-5-3-2-4-6-13/h2-11,13H2,1H3
InChIKeyHUBNWWCONGPEFP-UHFFFAOYSA-N
XLogP0.89
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
methyl 4-(3-methoxypropyl)piperazine-1-carboxylate
CID 113073390
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
1-[4-(4-aminobutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 43251783
methyl 1-(5-aminopentyl)piperidine-4-carboxylate
CID 63382770
methyl 4-[2-(methoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 3693552
methyl 4-(3-aminopropoxy)piperidine-1-carboxylate
CID 79737000
1-[4-(3-aminopropyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 62588731
1-[4-(4-aminobutyl)piperazin-1-yl]-2-ethoxyethanone
CID 43251793
4-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-N-methylbutanamide
CID 63892034
phenyl 4-(4-aminobutyl)piperazine-1-carboxylate
CID 43252406
5-(4-nonylpiperazin-1-yl)pentan-1-amine
CID 43253095

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-aminohexyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(6-aminohexyl)piperazine-1-carboxylate (CID 174315697) is methyl 4-(6-aminohexyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(6-aminohexyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(6-aminohexyl)piperazine-1-carboxylate is COC(=O)N1CCN(CCCCCCN)CC1.
What is the InChIKey of methyl 4-(6-aminohexyl)piperazine-1-carboxylate?
The InChIKey is HUBNWWCONGPEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-17-12(16)15-10-8-14(9-11-15)7-5-3-2-4-6-13/h2-11,13H2,1H3.
What are the key properties of methyl 4-(6-aminohexyl)piperazine-1-carboxylate?
methyl 4-(6-aminohexyl)piperazine-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-aminohexyl)piperazine-1-carboxylate is sourced from PubChem (CID 174315697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).