3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane

C24H58N6O2 — CID 144886838

IUPAC3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane
SMILESCC.CC.CC.CC(C)(CN)COC(C)(C)CN(N)/C=C(\N)COCCN1CCNCC1
InChIInChI=1S/C18H40N6O2.3C2H6/c1-17(2,13-19)15-26-18(3,4)14-24(21)11-16(20)12-25-10-9-23-7-5-22-6-8-23;3*1-2/h11,22H,5-10,12-15,19-21H2,1-4H3;3*1-2H3/b16-11-;;;
InChIKeyLKIWRTJNSXVCES-BATHGBDNSA-N
MW462.77 g/mol
LogP2.74
Rot. Bonds12

About 3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane

3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane (PubChem CID 144886838) has the molecular formula C24H58N6O2 and a molecular weight of 462.77 g/mol. Its IUPAC name is 3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane.

Molecular Properties

Compound Name3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane
PubChem CID144886838
Molecular FormulaC24H58N6O2
Molecular Weight462.77 g/mol
Exact Mass462.46
IUPAC Name3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane
SMILESCC.CC.CC.CC(C)(CN)COC(C)(C)CN(N)/C=C(\N)COCCN1CCNCC1
InChIInChI=1S/C18H40N6O2.3C2H6/c1-17(2,13-19)15-26-18(3,4)14-24(21)11-16(20)12-25-10-9-23-7-5-22-6-8-23;3*1-2/h11,22H,5-10,12-15,19-21H2,1-4H3;3*1-2H3/b16-11-;;;
InChIKeyLKIWRTJNSXVCES-BATHGBDNSA-N
XLogP2.74
TPSA115.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.77
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane?
The IUPAC name of 3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane (CID 144886838) is 3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane.
What is the SMILES notation for 3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane?
The canonical SMILES for 3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane is CC.CC.CC.CC(C)(CN)COC(C)(C)CN(N)/C=C(\N)COCCN1CCNCC1.
What is the InChIKey of 3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane?
The InChIKey is LKIWRTJNSXVCES-BATHGBDNSA-N. The full InChI is InChI=1S/C18H40N6O2.3C2H6/c1-17(2,13-19)15-26-18(3,4)14-24(21)11-16(20)12-25-10-9-23-7-5-22-6-8-23;3*1-2/h11,22H,5-10,12-15,19-21H2,1-4H3;3*1-2H3/b16-11-;;;.
What are the key properties of 3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane?
3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane has a molecular weight of 462.77 g/mol, XLogP of 2.74, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[amino-[(Z)-2-amino-3-(2-piperazin-1-ylethoxy)prop-1-enyl]amino]-2-methylpropan-2-yl]oxy-2,2-dimethylpropan-1-amine;ethane is sourced from PubChem (CID 144886838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).