ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate

C23H27N5O3 — CID 86892491

IUPACethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCCN(c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C23H27N5O3/c1-2-31-22(30)17-8-10-18(11-9-17)24-21(29)16-27-12-5-13-28(15-14-27)23-25-19-6-3-4-7-20(19)26-23/h3-4,6-11H,2,5,12-16H2,1H3,(H,24,29)(H,25,26)
InChIKeyDUKHCGQZUBSXFD-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.89
Rot. Bonds6

About ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate (PubChem CID 86892491) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
PubChem CID86892491
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Nameethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCCN(c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C23H27N5O3/c1-2-31-22(30)17-8-10-18(11-9-17)24-21(29)16-27-12-5-13-28(15-14-27)23-25-19-6-3-4-7-20(19)26-23/h3-4,6-11H,2,5,12-16H2,1H3,(H,24,29)(H,25,26)
InChIKeyDUKHCGQZUBSXFD-UHFFFAOYSA-N
XLogP2.89
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate (CID 86892491) is ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCCN(c3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate?
The InChIKey is DUKHCGQZUBSXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-2-31-22(30)17-8-10-18(11-9-17)24-21(29)16-27-12-5-13-28(15-14-27)23-25-19-6-3-4-7-20(19)26-23/h3-4,6-11H,2,5,12-16H2,1H3,(H,24,29)(H,25,26).
What are the key properties of ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate has a molecular weight of 421.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 86892491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).