methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate

C19H25N3O4 — CID 90737877

IUPACmethyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate
SMILESC=CCCN(Cc1nc2ccc(C(=O)OC)cc2[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O4/c1-6-7-10-22(18(24)26-19(2,3)4)12-16-20-14-9-8-13(17(23)25-5)11-15(14)21-16/h6,8-9,11H,1,7,10,12H2,2-5H3,(H,20,21)
InChIKeyHQEAYEALUFXAAM-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.66
Rot. Bonds6

About methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate (PubChem CID 90737877) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate
PubChem CID90737877
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate
SMILESC=CCCN(Cc1nc2ccc(C(=O)OC)cc2[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25N3O4/c1-6-7-10-22(18(24)26-19(2,3)4)12-16-20-14-9-8-13(17(23)25-5)11-15(14)21-16/h6,8-9,11H,1,7,10,12H2,2-5H3,(H,20,21)
InChIKeyHQEAYEALUFXAAM-UHFFFAOYSA-N
XLogP3.66
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-ethylidene-1H-imidazol-4-ylidene]propanoic acid
CID 91228362
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
tert-butyl N-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]ethyl]-N-methylcarbamate
CID 54238697
methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226546
methyl 2-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]amino]methyl]-3H-benzimidazole-5-carboxylate
CID 127266672
methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 101478873
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052215
methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
CID 130187796
tert-butyl N-but-3-enyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 71489209
methyl 2-[3-methoxy-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]-3H-benzimidazole-5-carboxylate
CID 69485384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate (CID 90737877) is methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate is C=CCCN(Cc1nc2ccc(C(=O)OC)cc2[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is HQEAYEALUFXAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-6-7-10-22(18(24)26-19(2,3)4)12-16-20-14-9-8-13(17(23)25-5)11-15(14)21-16/h6,8-9,11H,1,7,10,12H2,2-5H3,(H,20,21).
What are the key properties of methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 90737877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).