5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine

C21H27N5O — CID 167300395

IUPAC5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine
SMILESCc1cc(N2C[C@@H](C)O[C@@H](C)C2)ccc1Nc1ccc2c(c1)nc(N)n2C
InChIInChI=1S/C21H27N5O/c1-13-9-17(26-11-14(2)27-15(3)12-26)6-7-18(13)23-16-5-8-20-19(10-16)24-21(22)25(20)4/h5-10,14-15,23H,11-12H2,1-4H3,(H2,22,24)/t14-,15+
InChIKeySVFQLLMNQYFTSD-GASCZTMLSA-N
MW365.48 g/mol
LogP3.82
Rot. Bonds3

About 5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine

5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine (PubChem CID 167300395) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine.

Molecular Properties

Compound Name5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine
PubChem CID167300395
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine
SMILESCc1cc(N2C[C@@H](C)O[C@@H](C)C2)ccc1Nc1ccc2c(c1)nc(N)n2C
InChIInChI=1S/C21H27N5O/c1-13-9-17(26-11-14(2)27-15(3)12-26)6-7-18(13)23-16-5-8-20-19(10-16)24-21(22)25(20)4/h5-10,14-15,23H,11-12H2,1-4H3,(H2,22,24)/t14-,15+
InChIKeySVFQLLMNQYFTSD-GASCZTMLSA-N
XLogP3.82
TPSA68.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine?
The IUPAC name of 5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine (CID 167300395) is 5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine.
What is the SMILES notation for 5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine?
The canonical SMILES for 5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine is Cc1cc(N2C[C@@H](C)O[C@@H](C)C2)ccc1Nc1ccc2c(c1)nc(N)n2C.
What is the InChIKey of 5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine?
The InChIKey is SVFQLLMNQYFTSD-GASCZTMLSA-N. The full InChI is InChI=1S/C21H27N5O/c1-13-9-17(26-11-14(2)27-15(3)12-26)6-7-18(13)23-16-5-8-20-19(10-16)24-21(22)25(20)4/h5-10,14-15,23H,11-12H2,1-4H3,(H2,22,24)/t14-,15+.
What are the key properties of 5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine?
5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine has a molecular weight of 365.48 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine is sourced from PubChem (CID 167300395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).