1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone

C29H40N4O3 — CID 1047179

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone
SMILES[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H40N4O3/c1-28(2,3)21-17-20(18-22(26(21)35)29(4,5)6)25(34)19-33-24-10-8-7-9-23(24)32(27(33)30)12-11-31-13-15-36-16-14-31/h7-10,17-18,30,35H,11-16,19H2,1-6H3/b30-27+
InChIKeyKMHNDSHZJUHLTO-KDJFERLWSA-N
MW492.66 g/mol
LogP4.44
Rot. Bonds6

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone (PubChem CID 1047179) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone
PubChem CID1047179
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone
SMILES[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H40N4O3/c1-28(2,3)21-17-20(18-22(26(21)35)29(4,5)6)25(34)19-33-24-10-8-7-9-23(24)32(27(33)30)12-11-31-13-15-36-16-14-31/h7-10,17-18,30,35H,11-16,19H2,1-6H3/b30-27+
InChIKeyKMHNDSHZJUHLTO-KDJFERLWSA-N
XLogP4.44
TPSA83.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone (CID 1047179) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone is [H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone?
The InChIKey is KMHNDSHZJUHLTO-KDJFERLWSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-28(2,3)21-17-20(18-22(26(21)35)29(4,5)6)25(34)19-33-24-10-8-7-9-23(24)32(27(33)30)12-11-31-13-15-36-16-14-31/h7-10,17-18,30,35H,11-16,19H2,1-6H3/b30-27+.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone has a molecular weight of 492.66 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 1047179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).