N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide

C27H32N4O4 — CID 17031374

IUPACN-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
SMILESO=C(Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H32N4O4/c32-26(29-20-12-13-23-24(17-20)35-16-15-34-23)18-31-22-10-5-4-9-21(22)30-25(31)11-6-14-28-27(33)19-7-2-1-3-8-19/h4-5,9-10,12-13,17,19H,1-3,6-8,11,14-16,18H2,(H,28,33)(H,29,32)
InChIKeyOKUZOMJDEBLKAQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.08
Rot. Bonds8

About N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide

N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide (PubChem CID 17031374) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
PubChem CID17031374
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC NameN-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
SMILESO=C(Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H32N4O4/c32-26(29-20-12-13-23-24(17-20)35-16-15-34-23)18-31-22-10-5-4-9-21(22)30-25(31)11-6-14-28-27(33)19-7-2-1-3-8-19/h4-5,9-10,12-13,17,19H,1-3,6-8,11,14-16,18H2,(H,28,33)(H,29,32)
InChIKeyOKUZOMJDEBLKAQ-UHFFFAOYSA-N
XLogP4.08
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[2-(3-fluoroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 17031356
N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide
CID 17031031
N-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide
CID 17029186
N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 17031362
N-[3-[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 17031298
N-[2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]propanamide
CID 17030299
N-[2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]butanamide
CID 17030397
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 16981590
4-chloro-N-[2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17030933
N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]cyclohexanecarboxamide
CID 16981538
N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
CID 16989089
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981751

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide (CID 17031374) is N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide is O=C(Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?
The InChIKey is OKUZOMJDEBLKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c32-26(29-20-12-13-23-24(17-20)35-16-15-34-23)18-31-22-10-5-4-9-21(22)30-25(31)11-6-14-28-27(33)19-7-2-1-3-8-19/h4-5,9-10,12-13,17,19H,1-3,6-8,11,14-16,18H2,(H,28,33)(H,29,32).
What are the key properties of N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?
N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide has a molecular weight of 476.58 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 17031374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).