3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide

C26H27N3O4 — CID 118519306

IUPAC3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccc(O)cc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIInChI=1S/C26H27N3O4/c1-3-29-23-15-18(24(32)27-16-17(2)30)9-14-22(23)28-25(29)26(33,19-7-5-4-6-8-19)20-10-12-21(31)13-11-20/h4-15,17,30-31,33H,3,16H2,1-2H3,(H,27,32)/t17-,26?/m1/s1
InChIKeyNJCRCJFILSRBTC-SIHBAMTISA-N
MW445.52 g/mol
LogP3.16
Rot. Bonds7

About 3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide

3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide (PubChem CID 118519306) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
PubChem CID118519306
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccc(O)cc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIInChI=1S/C26H27N3O4/c1-3-29-23-15-18(24(32)27-16-17(2)30)9-14-22(23)28-25(29)26(33,19-7-5-4-6-8-19)20-10-12-21(31)13-11-20/h4-15,17,30-31,33H,3,16H2,1-2H3,(H,27,32)/t17-,26?/m1/s1
InChIKeyNJCRCJFILSRBTC-SIHBAMTISA-N
XLogP3.16
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide (CID 118519306) is 3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccccc2)c2ccc(O)cc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21.
What is the InChIKey of 3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide?
The InChIKey is NJCRCJFILSRBTC-SIHBAMTISA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-29-23-15-18(24(32)27-16-17(2)30)9-14-22(23)28-25(29)26(33,19-7-5-4-6-8-19)20-10-12-21(31)13-11-20/h4-15,17,30-31,33H,3,16H2,1-2H3,(H,27,32)/t17-,26?/m1/s1.
What are the key properties of 3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide?
3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[hydroxy-(4-hydroxyphenyl)-phenylmethyl]-N-[(2R)-2-hydroxypropyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 118519306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).