methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate

C27H43N5O3 — CID 59695050

IUPACmethyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate
SMILESCCN(CC)C(=O)C(C)(C)c1ccc2nc(NCCC(=O)OC)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C27H43N5O3/c1-6-31(7-2)25(34)27(3,4)21-12-13-22-23(20-21)32(19-11-18-30-16-9-8-10-17-30)26(29-22)28-15-14-24(33)35-5/h12-13,20H,6-11,14-19H2,1-5H3,(H,28,29)
InChIKeyKTZLSUXXWRIYPH-UHFFFAOYSA-N
MW485.67 g/mol
LogP4.03
Rot. Bonds12

About methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate

methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate (PubChem CID 59695050) has the molecular formula C27H43N5O3 and a molecular weight of 485.67 g/mol. Its IUPAC name is methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate
PubChem CID59695050
Molecular FormulaC27H43N5O3
Molecular Weight485.67 g/mol
Exact Mass485.34
IUPAC Namemethyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate
SMILESCCN(CC)C(=O)C(C)(C)c1ccc2nc(NCCC(=O)OC)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C27H43N5O3/c1-6-31(7-2)25(34)27(3,4)21-12-13-22-23(20-21)32(19-11-18-30-16-9-8-10-17-30)26(29-22)28-15-14-24(33)35-5/h12-13,20H,6-11,14-19H2,1-5H3,(H,28,29)
InChIKeyKTZLSUXXWRIYPH-UHFFFAOYSA-N
XLogP4.03
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate with MolForge

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Related Compounds

methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate
CID 59695427
2-[2-(3-bromoanilino)-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
CID 59695221
2-[2-[4-chloro-2-(trifluoromethyl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-methyl-N,N-bis(2-methylpropyl)propanamide
CID 59695386
4-[[6-[3-[bis(3-methylbutyl)amino]-2-methylbut-3-en-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]benzamide
CID 142936800
N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695104
methyl 5-[6-[bis(2-methylpropyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]pentanoate
CID 58770915
N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide
CID 25218322
2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695199
ethyl 1-ethyl-2-(3-piperidin-1-ylpropylamino)benzimidazole-5-carboxylate
CID 143063190
N,N-dibutyl-3-(3-piperidin-1-ylpropyl)-2-(pyridin-3-ylamino)benzimidazole-5-carboxamide
CID 59695492
N,N-dibutyl-3-(3-piperidin-1-ylpropyl)-2-propan-2-ylbenzimidazole-5-carboxamide
CID 58771123
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate?
The IUPAC name of methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate (CID 59695050) is methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate is CCN(CC)C(=O)C(C)(C)c1ccc2nc(NCCC(=O)OC)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate?
The InChIKey is KTZLSUXXWRIYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O3/c1-6-31(7-2)25(34)27(3,4)21-12-13-22-23(20-21)32(19-11-18-30-16-9-8-10-17-30)26(29-22)28-15-14-24(33)35-5/h12-13,20H,6-11,14-19H2,1-5H3,(H,28,29).
What are the key properties of methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate?
methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate has a molecular weight of 485.67 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[1-(diethylamino)-2-methyl-1-oxopropan-2-yl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]propanoate is sourced from PubChem (CID 59695050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).