N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C25H51N5O5 — CID 167279470

IUPACN-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESNC1CCCCCCC(CNC(=O)CCOCCOCCOCCOCCN2CCN(N)CC2)C1
InChIInChI=1S/C25H51N5O5/c26-24-6-4-2-1-3-5-23(21-24)22-28-25(31)7-13-32-15-17-34-19-20-35-18-16-33-14-12-29-8-10-30(27)11-9-29/h23-24H,1-22,26-27H2,(H,28,31)
InChIKeyWIVFPIOOHKNZCT-UHFFFAOYSA-N
MW501.71 g/mol
LogP0.74
Rot. Bonds17

About N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 167279470) has the molecular formula C25H51N5O5 and a molecular weight of 501.71 g/mol. Its IUPAC name is N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID167279470
Molecular FormulaC25H51N5O5
Molecular Weight501.71 g/mol
Exact Mass501.39
IUPAC NameN-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESNC1CCCCCCC(CNC(=O)CCOCCOCCOCCOCCN2CCN(N)CC2)C1
InChIInChI=1S/C25H51N5O5/c26-24-6-4-2-1-3-5-23(21-24)22-28-25(31)7-13-32-15-17-34-19-20-35-18-16-33-14-12-29-8-10-30(27)11-9-29/h23-24H,1-22,26-27H2,(H,28,31)
InChIKeyWIVFPIOOHKNZCT-UHFFFAOYSA-N
XLogP0.74
TPSA124.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminocyclohexyl)methyl]-3-propoxypropanamide
CID 106123778
N-[(3-aminocyclohexyl)methyl]-2-cyclohexylacetamide
CID 106123088
N-[(3-aminocyclohexyl)methyl]-3-phenoxypropanamide
CID 106123073
N-[(3-aminocyclohexyl)methyl]azepane-1-carboxamide
CID 106125214
N-(cyclohexylmethyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 1459544
N-[(4-aminocyclohexyl)methyl]-3-cyclohexylpropanamide
CID 106124035
N-(cyclohexylmethyl)-3-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]propanamide
CID 111489377
4-cyclohexyl-N-[3-[4-[3-(4-cyclohexylbutanoylamino)propyl]piperazin-1-yl]propyl]butanamide
CID 70429171
N-[(3-aminocyclopentyl)methyl]-3-sulfanylpropanamide
CID 123690704
N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-3-ethoxypropanamide
CID 122559584
N-[(3-aminocyclohexyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 106123823
4-amino-N-(cyclopentylmethyl)butanamide
CID 43371168

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 167279470) is N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide is NC1CCCCCCC(CNC(=O)CCOCCOCCOCCOCCN2CCN(N)CC2)C1.
What is the InChIKey of N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is WIVFPIOOHKNZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51N5O5/c26-24-6-4-2-1-3-5-23(21-24)22-28-25(31)7-13-32-15-17-34-19-20-35-18-16-33-14-12-29-8-10-30(27)11-9-29/h23-24H,1-22,26-27H2,(H,28,31).
What are the key properties of N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 501.71 g/mol, XLogP of 0.74, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminocyclononyl)methyl]-3-[2-[2-[2-[2-(4-aminopiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 167279470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).