methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate

C22H28N4O3 — CID 119034401

IUPACmethyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCC(n3c(C)nc4c3CCCC4)C2)c1
InChIInChI=1S/C22H28N4O3/c1-15-23-19-8-3-4-9-20(19)26(15)18-10-11-25(13-18)14-21(27)24-17-7-5-6-16(12-17)22(28)29-2/h5-7,12,18H,3-4,8-11,13-14H2,1-2H3,(H,24,27)
InChIKeyRMJMDKNYIRBSRG-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.74
Rot. Bonds5

About methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate

methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate (PubChem CID 119034401) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
PubChem CID119034401
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCC(n3c(C)nc4c3CCCC4)C2)c1
InChIInChI=1S/C22H28N4O3/c1-15-23-19-8-3-4-9-20(19)26(15)18-10-11-25(13-18)14-21(27)24-17-7-5-6-16(12-17)22(28)29-2/h5-7,12,18H,3-4,8-11,13-14H2,1-2H3,(H,24,27)
InChIKeyRMJMDKNYIRBSRG-UHFFFAOYSA-N
XLogP2.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(2-methyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 7748012
methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate
CID 52796867
methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate
CID 86972356
methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate
CID 31321337
methyl 3-[[2-(3-carbamoyl-3-hydroxypiperidin-1-yl)acetyl]amino]benzoate
CID 138041983
methyl 3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]benzoate
CID 55761750
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
CID 61254044
methyl 3-[[2-(cyclohexylamino)acetyl]amino]benzoate
CID 1133399
N-(3-acetylphenyl)-2-[3-(methylamino)pyrrolidin-1-yl]acetamide
CID 81493231
methyl 3-[[2-(cyclobutanecarbonylamino)acetyl]amino]benzoate
CID 112999895
N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103533707

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate (CID 119034401) is methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2CCC(n3c(C)nc4c3CCCC4)C2)c1.
What is the InChIKey of methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is RMJMDKNYIRBSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-23-19-8-3-4-9-20(19)26(15)18-10-11-25(13-18)14-21(27)24-17-7-5-6-16(12-17)22(28)29-2/h5-7,12,18H,3-4,8-11,13-14H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate?
methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 119034401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).