ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride

C15H21ClN4O2 — CID 132990953

IUPACethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride
SMILESCCOC(=O)C(=CNCCCN)c1nc2ccccc2[nH]1.Cl
InChIInChI=1S/C15H20N4O2.ClH/c1-2-21-15(20)11(10-17-9-5-8-16)14-18-12-6-3-4-7-13(12)19-14;/h3-4,6-7,10,17H,2,5,8-9,16H2,1H3,(H,18,19);1H
InChIKeyXHHHNISJQWSLLO-UHFFFAOYSA-N
MW324.81 g/mol
LogP1.83
Rot. Bonds7

About ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride

ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride (PubChem CID 132990953) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride
PubChem CID132990953
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Nameethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride
SMILESCCOC(=O)C(=CNCCCN)c1nc2ccccc2[nH]1.Cl
InChIInChI=1S/C15H20N4O2.ClH/c1-2-21-15(20)11(10-17-9-5-8-16)14-18-12-6-3-4-7-13(12)19-14;/h3-4,6-7,10,17H,2,5,8-9,16H2,1H3,(H,18,19);1H
InChIKeyXHHHNISJQWSLLO-UHFFFAOYSA-N
XLogP1.83
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1H-Benzimidazole-2-acetic acid
CID 26117
ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate
CID 308071
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CID 135567142
3-(1H-1,3-benzimidazol-2-yl)-2(1H)-pyridinone
CID 1471065
3-(1H-benzimidazol-2-yl)-4-[[4-(ethylamino)cyclohexyl]amino]-1H-pyridin-2-one
CID 136048704
3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one
CID 137175063
5-(1H-benzoimidazol-2-yl)-1H-pyridin-2-one
CID 2768942
3-((2-Benzimidazolylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453436
N-(3-ethoxypropyl)-1H-benzimidazol-2-amine
CID 2020399
butyl 3-(1H-benzo[d]imidazol-2-yl)propanoate hydrochloride
CID 6603453
methyl 2-(1H-1,3-benzodiazol-2-yl)acetate hydrochloride
CID 6603628
4-[[(1S,3R)-3-aminocyclopentyl]amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 136048705

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride?
The IUPAC name of ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride (CID 132990953) is ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride.
What is the SMILES notation for ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride?
The canonical SMILES for ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride is CCOC(=O)C(=CNCCCN)c1nc2ccccc2[nH]1.Cl.
What is the InChIKey of ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride?
The InChIKey is XHHHNISJQWSLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.ClH/c1-2-21-15(20)11(10-17-9-5-8-16)14-18-12-6-3-4-7-13(12)19-14;/h3-4,6-7,10,17H,2,5,8-9,16H2,1H3,(H,18,19);1H.
What are the key properties of ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride?
ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride has a molecular weight of 324.81 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-aminopropylamino)-2-(1H-benzimidazol-2-yl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 132990953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).