tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate

C23H34N4O3 — CID 175272601

IUPACtert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate
SMILES[H]/N=C(/CC(C)(C)N1CCC(n2c(=O)[nH]c3cc(C)ccc32)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O3/c1-15-7-8-19-18(13-15)25-21(29)27(19)16-9-11-26(12-10-16)23(5,6)14-17(24)20(28)30-22(2,3)4/h7-8,13,16,24H,9-12,14H2,1-6H3,(H,25,29)/b24-17-
InChIKeyBCRNRQRBIMNJBE-ULJHMMPZSA-N
MW414.55 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate

tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate (PubChem CID 175272601) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate
PubChem CID175272601
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Nametert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate
SMILES[H]/N=C(/CC(C)(C)N1CCC(n2c(=O)[nH]c3cc(C)ccc32)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O3/c1-15-7-8-19-18(13-15)25-21(29)27(19)16-9-11-26(12-10-16)23(5,6)14-17(24)20(28)30-22(2,3)4/h7-8,13,16,24H,9-12,14H2,1-6H3,(H,25,29)/b24-17-
InChIKeyBCRNRQRBIMNJBE-ULJHMMPZSA-N
XLogP3.81
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate with MolForge

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Related Compounds

methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate
CID 175270829
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
6-methyl-3-(1-methylpyrrolidin-3-yl)-1H-benzimidazol-2-one
CID 117207011
6-methyl-3-[1-(4-methylpyrrolidin-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 68633558
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 83415039
6-(2-amino-2-methylpropyl)-3-cyclopropyl-1H-benzimidazol-2-one
CID 117365661
3-(1-cyclohexylpiperidin-4-yl)-5-methyl-1H-benzimidazol-2-one
CID 145484811
6-methyl-3-[1-(6-methylquinazolin-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 139785898
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206
3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
CID 139785905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate?
The IUPAC name of tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate (CID 175272601) is tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate.
What is the SMILES notation for tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate?
The canonical SMILES for tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate is [H]/N=C(/CC(C)(C)N1CCC(n2c(=O)[nH]c3cc(C)ccc32)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate?
The InChIKey is BCRNRQRBIMNJBE-ULJHMMPZSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-15-7-8-19-18(13-15)25-21(29)27(19)16-9-11-26(12-10-16)23(5,6)14-17(24)20(28)30-22(2,3)4/h7-8,13,16,24H,9-12,14H2,1-6H3,(H,25,29)/b24-17-.
What are the key properties of tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate?
tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate has a molecular weight of 414.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate is sourced from PubChem (CID 175272601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).