methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate

C20H29N5O3 — CID 67845741

IUPACmethyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)nc(N(C)CC1CCNCC1)n2C
InChIInChI=1S/C20H29N5O3/c1-24(13-14-6-9-21-10-7-14)20-23-16-12-15(4-5-17(16)25(20)2)19(27)22-11-8-18(26)28-3/h4-5,12,14,21H,6-11,13H2,1-3H3,(H,22,27)
InChIKeyDUJKBFVIABZGEF-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.30
Rot. Bonds7

About methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate

methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate (PubChem CID 67845741) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate
PubChem CID67845741
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Namemethyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)nc(N(C)CC1CCNCC1)n2C
InChIInChI=1S/C20H29N5O3/c1-24(13-14-6-9-21-10-7-14)20-23-16-12-15(4-5-17(16)25(20)2)19(27)22-11-8-18(26)28-3/h4-5,12,14,21H,6-11,13H2,1-3H3,(H,22,27)
InChIKeyDUJKBFVIABZGEF-UHFFFAOYSA-N
XLogP1.30
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate (CID 67845741) is methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc2c(c1)nc(N(C)CC1CCNCC1)n2C.
What is the InChIKey of methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is DUJKBFVIABZGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-24(13-14-6-9-21-10-7-14)20-23-16-12-15(4-5-17(16)25(20)2)19(27)22-11-8-18(26)28-3/h4-5,12,14,21H,6-11,13H2,1-3H3,(H,22,27).
What are the key properties of methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate?
methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 387.48 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 67845741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).