methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate

C16H21N3O3 — CID 110785722

IUPACmethyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate
SMILESCOC(=O)CCC(=O)NCc1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/C16H21N3O3/c1-10(2)16-18-12-5-4-11(8-13(12)19-16)9-17-14(20)6-7-15(21)22-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyQYWPTVUNGRICDK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.26
Rot. Bonds6

About methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate

methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate (PubChem CID 110785722) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate
PubChem CID110785722
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namemethyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate
SMILESCOC(=O)CCC(=O)NCc1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/C16H21N3O3/c1-10(2)16-18-12-5-4-11(8-13(12)19-16)9-17-14(20)6-7-15(21)22-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyQYWPTVUNGRICDK-UHFFFAOYSA-N
XLogP2.26
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate with MolForge

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Related Compounds

methyl 3-(2-propan-2-yl-3H-benzimidazol-5-yl)propanoate
CID 99991101
3-methyl-N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]butanamide
CID 110785720
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]benzamide
CID 110785727
N-(2-methoxyethyl)-2-(2-propan-2-yl-3H-benzimidazol-5-yl)acetamide
CID 110772819
N-methyl-1-(2-propan-2-yl-3H-benzimidazol-5-yl)methanamine
CID 82491783
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110785739
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]acetic acid
CID 82498520
N-[2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethyl]pentanamide
CID 110791570
N-(2-acetamidoethyl)-2-(2-propan-2-yl-3H-benzimidazol-5-yl)acetamide
CID 110772843
methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate
CID 110672198
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]methanesulfonamide
CID 110785750
2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanol
CID 82491889

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate?
The IUPAC name of methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate (CID 110785722) is methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate is COC(=O)CCC(=O)NCc1ccc2nc(C(C)C)[nH]c2c1.
What is the InChIKey of methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate?
The InChIKey is QYWPTVUNGRICDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-10(2)16-18-12-5-4-11(8-13(12)19-16)9-17-14(20)6-7-15(21)22-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate?
methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate has a molecular weight of 303.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[(2-propan-2-yl-3H-benzimidazol-5-yl)methylamino]butanoate is sourced from PubChem (CID 110785722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).