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

C19H26N4O3 — CID 175270829

IUPACmethyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate
SMILES[H]/N=C(/CC(C)(C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)OC
InChIInChI=1S/C19H26N4O3/c1-19(2,12-14(20)17(24)26-3)22-10-8-13(9-11-22)23-16-7-5-4-6-15(16)21-18(23)25/h4-7,13,20H,8-12H2,1-3H3,(H,21,25)/b20-14-
InChIKeyBSFXHLOYAGMTRV-ZHZULCJRSA-N
MW358.44 g/mol
LogP2.33
Rot. Bonds5

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

methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate (PubChem CID 175270829) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate
PubChem CID175270829
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namemethyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate
SMILES[H]/N=C(/CC(C)(C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)OC
InChIInChI=1S/C19H26N4O3/c1-19(2,12-14(20)17(24)26-3)22-10-8-13(9-11-22)23-16-7-5-4-6-15(16)21-18(23)25/h4-7,13,20H,8-12H2,1-3H3,(H,21,25)/b20-14-
InChIKeyBSFXHLOYAGMTRV-ZHZULCJRSA-N
XLogP2.33
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-imino-4-methyl-4-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate
CID 175272601
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-(2-ethylcyclopentanecarbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968110
3,3-dimethyl-N-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]butanamide
CID 60565714
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968593
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
3-[1-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968543
3-[1-(4-ethoxybenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 51245657
ethyl 2-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethylcarbamoylamino]acetate
CID 53470248

Frequently Asked Questions

What is the IUPAC name of methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate?
The IUPAC name of methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate (CID 175270829) is methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate.
What is the SMILES notation for methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate?
The canonical SMILES for methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate is [H]/N=C(/CC(C)(C)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)OC.
What is the InChIKey of methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate?
The InChIKey is BSFXHLOYAGMTRV-ZHZULCJRSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,12-14(20)17(24)26-3)22-10-8-13(9-11-22)23-16-7-5-4-6-15(16)21-18(23)25/h4-7,13,20H,8-12H2,1-3H3,(H,21,25)/b20-14-.
What are the key properties of methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate?
methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate has a molecular weight of 358.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imino-4-methyl-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentanoate is sourced from PubChem (CID 175270829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).