dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate

C21H25N3O6 — CID 3730921

IUPACdimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)N2CCCN(Cc3ccco3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C21H25N3O6/c1-28-19(25)15-11-16(20(26)29-2)13-17(12-15)22-21(27)24-7-4-6-23(8-9-24)14-18-5-3-10-30-18/h3,5,10-13H,4,6-9,14H2,1-2H3,(H,22,27)
InChIKeyHTXRDRVESPMPBO-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.59
Rot. Bonds5

About dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 3730921) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID3730921
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Namedimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)N2CCCN(Cc3ccco3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C21H25N3O6/c1-28-19(25)15-11-16(20(26)29-2)13-17(12-15)22-21(27)24-7-4-6-23(8-9-24)14-18-5-3-10-30-18/h3,5,10-13H,4,6-9,14H2,1-2H3,(H,22,27)
InChIKeyHTXRDRVESPMPBO-UHFFFAOYSA-N
XLogP2.59
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate
CID 86892866
4-(furan-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 6464316
(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3549117
tert-butyl 6-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86892886
N-(2,3-dimethylphenyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106397
dimethyl 5-[3-(furan-2-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 26364910
4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
CID 4679696
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
4-(furan-2-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 17379875
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate (CID 3730921) is dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)N2CCCN(Cc3ccco3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is HTXRDRVESPMPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-28-19(25)15-11-16(20(26)29-2)13-17(12-15)22-21(27)24-7-4-6-23(8-9-24)14-18-5-3-10-30-18/h3,5,10-13H,4,6-9,14H2,1-2H3,(H,22,27).
What are the key properties of dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 415.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3730921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).