ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate

C27H32N6O4 — CID 11191338

IUPACethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(CN(CCOC)CCOC)nc3)cc2[nH]1
InChIInChI=1S/C27H32N6O4/c1-4-37-27(34)32-26-30-24-16-20(15-22(25(24)31-26)23-7-5-6-10-28-23)19-8-9-21(29-17-19)18-33(11-13-35-2)12-14-36-3/h5-10,15-17H,4,11-14,18H2,1-3H3,(H2,30,31,32,34)
InChIKeyYIYZUUURBJJACU-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.35
Rot. Bonds12

About ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 11191338) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID11191338
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Nameethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(CN(CCOC)CCOC)nc3)cc2[nH]1
InChIInChI=1S/C27H32N6O4/c1-4-37-27(34)32-26-30-24-16-20(15-22(25(24)31-26)23-7-5-6-10-28-23)19-8-9-21(29-17-19)18-33(11-13-35-2)12-14-36-3/h5-10,15-17H,4,11-14,18H2,1-3H3,(H2,30,31,32,34)
InChIKeyYIYZUUURBJJACU-UHFFFAOYSA-N
XLogP4.35
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 11191338) is ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(CN(CCOC)CCOC)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is YIYZUUURBJJACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-4-37-27(34)32-26-30-24-16-20(15-22(25(24)31-26)23-7-5-6-10-28-23)19-8-9-21(29-17-19)18-33(11-13-35-2)12-14-36-3/h5-10,15-17H,4,11-14,18H2,1-3H3,(H2,30,31,32,34).
What are the key properties of ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 504.59 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[6-[[bis(2-methoxyethyl)amino]methyl]-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11191338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).