methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

C22H27N3O6 — CID 3750382

IUPACmethyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCCN(Cc2ccc(C(=O)OC)o2)CC1
InChIInChI=1S/C22H27N3O6/c1-3-30-20(26)17-7-4-5-8-18(17)23-22(28)25-12-6-11-24(13-14-25)15-16-9-10-19(31-16)21(27)29-2/h4-5,7-10H,3,6,11-15H2,1-2H3,(H,23,28)
InChIKeyBAEAOUBQVKHKFJ-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.98
Rot. Bonds6

About methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 3750382) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID3750382
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Namemethyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCCN(Cc2ccc(C(=O)OC)o2)CC1
InChIInChI=1S/C22H27N3O6/c1-3-30-20(26)17-7-4-5-8-18(17)23-22(28)25-12-6-11-24(13-14-25)15-16-9-10-19(31-16)21(27)29-2/h4-5,7-10H,3,6,11-15H2,1-2H3,(H,23,28)
InChIKeyBAEAOUBQVKHKFJ-UHFFFAOYSA-N
XLogP2.98
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113108045
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3868570
methyl 5-[[4-[2-(benzenecarbonothioylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3705038
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate
CID 3854553
methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3345183
ethyl 2-(piperidine-1-carbothioylamino)benzoate
CID 12005435

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (CID 3750382) is methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is CCOC(=O)c1ccccc1NC(=O)N1CCCN(Cc2ccc(C(=O)OC)o2)CC1.
What is the InChIKey of methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is BAEAOUBQVKHKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-3-30-20(26)17-7-4-5-8-18(17)23-22(28)25-12-6-11-24(13-14-25)15-16-9-10-19(31-16)21(27)29-2/h4-5,7-10H,3,6,11-15H2,1-2H3,(H,23,28).
What are the key properties of methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3750382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).