2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate

C28H37N5O4 — CID 10185746

IUPAC2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate
SMILESCCN(CC)C(=O)CN1CCCN(c2cccc(-n3cnc4cc(C(=O)OCCOC)ccc43)c2)CC1
InChIInChI=1S/C28H37N5O4/c1-4-31(5-2)27(34)20-30-12-7-13-32(15-14-30)23-8-6-9-24(19-23)33-21-29-25-18-22(10-11-26(25)33)28(35)37-17-16-36-3/h6,8-11,18-19,21H,4-5,7,12-17,20H2,1-3H3
InChIKeySSVWRASLAJQRSC-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.21
Rot. Bonds10

About 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate

2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate (PubChem CID 10185746) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate
PubChem CID10185746
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate
SMILESCCN(CC)C(=O)CN1CCCN(c2cccc(-n3cnc4cc(C(=O)OCCOC)ccc43)c2)CC1
InChIInChI=1S/C28H37N5O4/c1-4-31(5-2)27(34)20-30-12-7-13-32(15-14-30)23-8-6-9-24(19-23)33-21-29-25-18-22(10-11-26(25)33)28(35)37-17-16-36-3/h6,8-11,18-19,21H,4-5,7,12-17,20H2,1-3H3
InChIKeySSVWRASLAJQRSC-UHFFFAOYSA-N
XLogP3.21
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 10183371
2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22741926
2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22330201
2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
CID 22330098
2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
CID 22330133
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
5-(2-propoxypropan-2-yl)-1-(3-pyrrolidin-1-ylphenyl)benzimidazole
CID 11439904
ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate
CID 174360988
N-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1-(3-methylphenyl)benzimidazole-5-carboxamide
CID 136553580
butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate
CID 67483581
ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate
CID 67484191
2-methoxyethyl 3-amino-4-[3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]anilino]benzoate
CID 22330051

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate (CID 10185746) is 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate is CCN(CC)C(=O)CN1CCCN(c2cccc(-n3cnc4cc(C(=O)OCCOC)ccc43)c2)CC1.
What is the InChIKey of 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate?
The InChIKey is SSVWRASLAJQRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-4-31(5-2)27(34)20-30-12-7-13-32(15-14-30)23-8-6-9-24(19-23)33-21-29-25-18-22(10-11-26(25)33)28(35)37-17-16-36-3/h6,8-11,18-19,21H,4-5,7,12-17,20H2,1-3H3.
What are the key properties of 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate?
2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 10185746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).