dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate

C23H27N3O5 — CID 22098522

IUPACdimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)c1ccc(N2CCN(c3ccc(CN)cc3)C2=O)cc1
InChIInChI=1S/C23H27N3O5/c1-30-21(27)13-18(14-22(28)31-2)17-5-9-20(10-6-17)26-12-11-25(23(26)29)19-7-3-16(15-24)4-8-19/h3-10,18H,11-15,24H2,1-2H3
InChIKeyQIBDHIBKCQYWPB-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.80
Rot. Bonds8

About dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate

dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate (PubChem CID 22098522) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate
PubChem CID22098522
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namedimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)c1ccc(N2CCN(c3ccc(CN)cc3)C2=O)cc1
InChIInChI=1S/C23H27N3O5/c1-30-21(27)13-18(14-22(28)31-2)17-5-9-20(10-6-17)26-12-11-25(23(26)29)19-7-3-16(15-24)4-8-19/h3-10,18H,11-15,24H2,1-2H3
InChIKeyQIBDHIBKCQYWPB-UHFFFAOYSA-N
XLogP2.80
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-hydroxy-2-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]acetate
CID 117414840
methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63807676
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate
CID 64696809
methyl 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 18943654
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
CID 22098614
methyl 3-[4-[3-[4-[N-(2-methylpropanoyl)carbamimidoyl]phenyl]-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 152747057
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-fluorophenyl]propanoate
CID 22098302

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate?
The IUPAC name of dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate (CID 22098522) is dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate.
What is the SMILES notation for dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate?
The canonical SMILES for dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate is COC(=O)CC(CC(=O)OC)c1ccc(N2CCN(c3ccc(CN)cc3)C2=O)cc1.
What is the InChIKey of dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate?
The InChIKey is QIBDHIBKCQYWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-30-21(27)13-18(14-22(28)31-2)17-5-9-20(10-6-17)26-12-11-25(23(26)29)19-7-3-16(15-24)4-8-19/h3-10,18H,11-15,24H2,1-2H3.
What are the key properties of dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate?
dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate has a molecular weight of 425.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]phenyl]pentanedioate is sourced from PubChem (CID 22098522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).