(2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine

C18H23N5O — CID 129475983

IUPAC(2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
SMILESCn1cncc1[C@@H]1C[C@@H](NCc2nc3ccccc3n2C)CCO1
InChIInChI=1S/C18H23N5O/c1-22-12-19-10-16(22)17-9-13(7-8-24-17)20-11-18-21-14-5-3-4-6-15(14)23(18)2/h3-6,10,12-13,17,20H,7-9,11H2,1-2H3/t13-,17-/m0/s1
InChIKeyXREPLSLYDRNLAB-GUYCJALGSA-N
MW325.42 g/mol
LogP2.32
Rot. Bonds4

About (2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine

(2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine (PubChem CID 129475983) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine.

Molecular Properties

Compound Name(2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
PubChem CID129475983
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
SMILESCn1cncc1[C@@H]1C[C@@H](NCc2nc3ccccc3n2C)CCO1
InChIInChI=1S/C18H23N5O/c1-22-12-19-10-16(22)17-9-13(7-8-24-17)20-11-18-21-14-5-3-4-6-15(14)23(18)2/h3-6,10,12-13,17,20H,7-9,11H2,1-2H3/t13-,17-/m0/s1
InChIKeyXREPLSLYDRNLAB-GUYCJALGSA-N
XLogP2.32
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-methylbenzimidazol-2-yl)methyl]oxan-4-amine
CID 63001270
6-methyl-2-[[[2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]pyridin-3-ol
CID 128998219
(2R,4S)-2-(3-methylimidazol-4-yl)-N-[(5-phenoxyfuran-2-yl)methyl]oxan-4-amine
CID 129476076
N,N-dimethyl-3-[[[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]pyridin-4-amine
CID 129474127
3-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexan-1-ol
CID 63002126
2-indol-1-yl-N-[(2R,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]acetamide
CID 129350445
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
CID 167753178
(2S,4R)-2-(3-methylimidazol-4-yl)-N-[(1R,2R)-2-phenylcyclohexyl]oxan-4-amine
CID 126454579
(2R,4S)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-(3-methylimidazol-4-yl)oxan-4-amine
CID 129473318
2-methoxy-5-[[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]methyl]benzonitrile
CID 129475626
1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
CID 129472375
N-[(1-methylbenzimidazol-2-yl)methyl]-4-propylcyclohexan-1-amine
CID 60665222

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
The IUPAC name of (2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine (CID 129475983) is (2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine.
What is the SMILES notation for (2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
The canonical SMILES for (2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine is Cn1cncc1[C@@H]1C[C@@H](NCc2nc3ccccc3n2C)CCO1.
What is the InChIKey of (2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
The InChIKey is XREPLSLYDRNLAB-GUYCJALGSA-N. The full InChI is InChI=1S/C18H23N5O/c1-22-12-19-10-16(22)17-9-13(7-8-24-17)20-11-18-21-14-5-3-4-6-15(14)23(18)2/h3-6,10,12-13,17,20H,7-9,11H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of (2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
(2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine has a molecular weight of 325.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine is sourced from PubChem (CID 129475983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).