ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride

C18H19ClN4O3 — CID 71258111

IUPACethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride
SMILESCCOC(=O)CCN(C(=O)c1ccc2nc[nH]c2c1)c1ccccn1.Cl
InChIInChI=1S/C18H18N4O3.ClH/c1-2-25-17(23)8-10-22(16-5-3-4-9-19-16)18(24)13-6-7-14-15(11-13)21-12-20-14;/h3-7,9,11-12H,2,8,10H2,1H3,(H,20,21);1H
InChIKeyRKSYCTYQOWUFTD-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.98
Rot. Bonds6

About ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride

ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride (PubChem CID 71258111) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride
PubChem CID71258111
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Nameethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride
SMILESCCOC(=O)CCN(C(=O)c1ccc2nc[nH]c2c1)c1ccccn1.Cl
InChIInChI=1S/C18H18N4O3.ClH/c1-2-25-17(23)8-10-22(16-5-3-4-9-19-16)18(24)13-6-7-14-15(11-13)21-12-20-14;/h3-7,9,11-12H,2,8,10H2,1H3,(H,20,21);1H
InChIKeyRKSYCTYQOWUFTD-UHFFFAOYSA-N
XLogP2.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride
CID 141002162
ethyl 3-[benzoyl(pyridin-2-yl)amino]propanoate
CID 141002175
ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate
CID 125300571
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 141446901
ethyl 3-[1H-imidazo[4,5-b]pyridine-5-carbonyl(pyridin-2-yl)amino]propanoate
CID 162221283
ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
CID 88954755
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 56598198
ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909548
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909549
ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate
CID 141002217
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
CID 71609199

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride (CID 71258111) is ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride is CCOC(=O)CCN(C(=O)c1ccc2nc[nH]c2c1)c1ccccn1.Cl.
What is the InChIKey of ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride?
The InChIKey is RKSYCTYQOWUFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3.ClH/c1-2-25-17(23)8-10-22(16-5-3-4-9-19-16)18(24)13-6-7-14-15(11-13)21-12-20-14;/h3-7,9,11-12H,2,8,10H2,1H3,(H,20,21);1H.
What are the key properties of ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride?
ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride has a molecular weight of 374.83 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride is sourced from PubChem (CID 71258111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).