1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol

C20H32N8O — CID 66810197

IUPAC1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol
SMILESCCC(O)N(CCN(Cc1nccn1C)Cc1nccn1C)Cc1nccn1C
InChIInChI=1S/C20H32N8O/c1-5-20(29)28(16-19-23-8-11-26(19)4)13-12-27(14-17-21-6-9-24(17)2)15-18-22-7-10-25(18)3/h6-11,20,29H,5,12-16H2,1-4H3
InChIKeyDRGNKDXPUNPQCY-UHFFFAOYSA-N
MW400.53 g/mol
LogP1.12
Rot. Bonds11

About 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol

1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol (PubChem CID 66810197) has the molecular formula C20H32N8O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol.

Molecular Properties

Compound Name1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol
PubChem CID66810197
Molecular FormulaC20H32N8O
Molecular Weight400.53 g/mol
Exact Mass400.27
IUPAC Name1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol
SMILESCCC(O)N(CCN(Cc1nccn1C)Cc1nccn1C)Cc1nccn1C
InChIInChI=1S/C20H32N8O/c1-5-20(29)28(16-19-23-8-11-26(19)4)13-12-27(14-17-21-6-9-24(17)2)15-18-22-7-10-25(18)3/h6-11,20,29H,5,12-16H2,1-4H3
InChIKeyDRGNKDXPUNPQCY-UHFFFAOYSA-N
XLogP1.12
TPSA80.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol with MolForge

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Related Compounds

2-ethyl-1-methylimidazole;ethyl(trihydroxy)phosphanium
CID 174757497
(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
CID 46218953
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079
(E)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylbut-2-en-1-amine
CID 50965346
2-[(1-methylimidazol-2-yl)methyl-propan-2-ylamino]acetic acid
CID 60840145
ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
2-[(5-ethyl-2-pyridinyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethanol
CID 91759618
(1S)-1-[5-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-pyridinyl]propan-1-ol
CID 103938734
N-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 58225638
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-pentan-3-ylethane-1,2-diamine
CID 63025196
3-[2,2-dimethylpropyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol
CID 111107299
N-[(1-methylimidazol-2-yl)methyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
CID 118790858

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol?
The IUPAC name of 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol (CID 66810197) is 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol.
What is the SMILES notation for 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol?
The canonical SMILES for 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol is CCC(O)N(CCN(Cc1nccn1C)Cc1nccn1C)Cc1nccn1C.
What is the InChIKey of 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol?
The InChIKey is DRGNKDXPUNPQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8O/c1-5-20(29)28(16-19-23-8-11-26(19)4)13-12-27(14-17-21-6-9-24(17)2)15-18-22-7-10-25(18)3/h6-11,20,29H,5,12-16H2,1-4H3.
What are the key properties of 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol?
1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol has a molecular weight of 400.53 g/mol, XLogP of 1.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[(1-methylimidazol-2-yl)methyl]amino]ethyl-[(1-methylimidazol-2-yl)methyl]amino]propan-1-ol is sourced from PubChem (CID 66810197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).