butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride

C16H24ClN3O2 — CID 6602924

IUPACbutyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride
SMILESCl.[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)OCCCC
InChIInChI=1S/C16H23N3O2.ClH/c1-3-5-11-21-15(20)12-19-14-9-7-6-8-13(14)18(10-4-2)16(19)17;/h6-9,17H,3-5,10-12H2,1-2H3;1H/b17-16+;
InChIKeyDKHVKWPVZFMEJG-CMBBICFISA-N
MW325.84 g/mol
LogP3.10
Rot. Bonds7

About butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride

butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride (PubChem CID 6602924) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride
PubChem CID6602924
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Namebutyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride
SMILESCl.[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)OCCCC
InChIInChI=1S/C16H23N3O2.ClH/c1-3-5-11-21-15(20)12-19-14-9-7-6-8-13(14)18(10-4-2)16(19)17;/h6-9,17H,3-5,10-12H2,1-2H3;1H/b17-16+;
InChIKeyDKHVKWPVZFMEJG-CMBBICFISA-N
XLogP3.10
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-4-yl)acetate
CID 56680099
methyl 2-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-10-yl)acetate;hydrobromide
CID 16192754
ethyl 2-(3-(2-fluorobenzyl)-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrochloride
CID 2931205
2-(3-Ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)ethanol hydrochloride
CID 2857928
methyl 2-(3-ethyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrobromide
CID 6602702
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide
CID 53376158
N-(2-Methoxy-ethyl)-2-(3-methyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-acetamide
CID 2020993
(3-Allyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetic acid methyl ester
CID 2859648
(2-Imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 590229
ethyl (3-benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetate
CID 6603532
(3-Allyl-2-imino-2,3-dihydro-benzoimidazol-1-YL)-acetic acid hydrobromide
CID 6603613
2-{3-[2-(diethylamino)ethyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}ethanol
CID 799618

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride?
The IUPAC name of butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride (CID 6602924) is butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride.
What is the SMILES notation for butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride?
The canonical SMILES for butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride is Cl.[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)OCCCC.
What is the InChIKey of butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride?
The InChIKey is DKHVKWPVZFMEJG-CMBBICFISA-N. The full InChI is InChI=1S/C16H23N3O2.ClH/c1-3-5-11-21-15(20)12-19-14-9-7-6-8-13(14)18(10-4-2)16(19)17;/h6-9,17H,3-5,10-12H2,1-2H3;1H/b17-16+;.
What are the key properties of butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride?
butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-imino-3-propylbenzimidazol-1-yl)acetate;hydrochloride is sourced from PubChem (CID 6602924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).