2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride

C23H28Cl2N4O2 — CID 45263195

IUPAC2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2oc(CCc3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C23H26N4O2.2ClH/c1-15(24)27-11-10-21(14-27)28-19-6-2-16(3-7-19)4-8-20-13-18-12-17(23(25)26)5-9-22(18)29-20;;/h2-3,5-7,9,12-13,21,24H,4,8,10-11,14H2,1H3,(H3,25,26);2*1H/b24-15+;;/t21-;;/m0../s1
InChIKeyJKVUNAKTVYQRSE-PGRXJMQWSA-N
MW463.41 g/mol
LogP4.80
Rot. Bonds6

About 2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride

2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride (PubChem CID 45263195) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is 2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
PubChem CID45263195
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Name2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2oc(CCc3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)cc2c1
InChIInChI=1S/C23H26N4O2.2ClH/c1-15(24)27-11-10-21(14-27)28-19-6-2-16(3-7-19)4-8-20-13-18-12-17(23(25)26)5-9-22(18)29-20;;/h2-3,5-7,9,12-13,21,24H,4,8,10-11,14H2,1H3,(H3,25,26);2*1H/b24-15+;;/t21-;;/m0../s1
InChIKeyJKVUNAKTVYQRSE-PGRXJMQWSA-N
XLogP4.80
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 23655931
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614548
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074244
3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 100992789
2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride
CID 54601643
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The IUPAC name of 2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride (CID 45263195) is 2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2oc(CCc3ccc(O[C@H]4CCN(/C(C)=N/[H])C4)cc3)cc2c1.
What is the InChIKey of 2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The InChIKey is JKVUNAKTVYQRSE-PGRXJMQWSA-N. The full InChI is InChI=1S/C23H26N4O2.2ClH/c1-15(24)27-11-10-21(14-27)28-19-6-2-16(3-7-19)4-8-20-13-18-12-17(23(25)26)5-9-22(18)29-20;;/h2-3,5-7,9,12-13,21,24H,4,8,10-11,14H2,1H3,(H3,25,26);2*1H/b24-15+;;/t21-;;/m0../s1.
What are the key properties of 2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride has a molecular weight of 463.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 45263195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).