2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride

C31H38Cl2N6O4 — CID 146158164

IUPAC2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(-c2cccc(OCC(=O)O)c2CNCC(=O)Nc2ccc(C3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C31H36N6O4.2ClH/c1-20(32)37-14-12-22(13-15-37)21-8-10-25(11-9-21)36-29(38)18-35-17-27-26(6-3-7-28(27)41-19-30(39)40)23-4-2-5-24(16-23)31(33)34;;/h2-11,16,22,32,35H,12-15,17-19H2,1H3,(H3,33,34)(H,36,38)(H,39,40);2*1H/b32-20+;;
InChIKeyGDIHPUYKMYKOKV-FHRFEZIFSA-N
MW629.59 g/mol
LogP4.85
Rot. Bonds11

About 2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride

2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride (PubChem CID 146158164) has the molecular formula C31H38Cl2N6O4 and a molecular weight of 629.59 g/mol. Its IUPAC name is 2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride
PubChem CID146158164
Molecular FormulaC31H38Cl2N6O4
Molecular Weight629.59 g/mol
Exact Mass628.23
IUPAC Name2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(-c2cccc(OCC(=O)O)c2CNCC(=O)Nc2ccc(C3CCN(/C(C)=N/[H])CC3)cc2)c1
InChIInChI=1S/C31H36N6O4.2ClH/c1-20(32)37-14-12-22(13-15-37)21-8-10-25(11-9-21)36-29(38)18-35-17-27-26(6-3-7-28(27)41-19-30(39)40)23-4-2-5-24(16-23)31(33)34;;/h2-11,16,22,32,35H,12-15,17-19H2,1H3,(H3,33,34)(H,36,38)(H,39,40);2*1H/b32-20+;;
InChIKeyGDIHPUYKMYKOKV-FHRFEZIFSA-N
XLogP4.85
TPSA164.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 54.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride
CID 70278758
3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
CID 22983146
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
N-(4-carbamimidoylphenyl)-2-[2-(3-carbamimidoylphenyl)phenyl]acetamide
CID 87951181
3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid
CID 20637088
2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982
methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate
CID 139798650
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide
CID 73437150
2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69469730
3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
CID 142027924
5-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]-methylamino]pentanoic acid;hydrochloride
CID 19391515

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride?
The IUPAC name of 2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride (CID 146158164) is 2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride?
The canonical SMILES for 2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(-c2cccc(OCC(=O)O)c2CNCC(=O)Nc2ccc(C3CCN(/C(C)=N/[H])CC3)cc2)c1.
What is the InChIKey of 2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride?
The InChIKey is GDIHPUYKMYKOKV-FHRFEZIFSA-N. The full InChI is InChI=1S/C31H36N6O4.2ClH/c1-20(32)37-14-12-22(13-15-37)21-8-10-25(11-9-21)36-29(38)18-35-17-27-26(6-3-7-28(27)41-19-30(39)40)23-4-2-5-24(16-23)31(33)34;;/h2-11,16,22,32,35H,12-15,17-19H2,1H3,(H3,33,34)(H,36,38)(H,39,40);2*1H/b32-20+;;.
What are the key properties of 2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride?
2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride has a molecular weight of 629.59 g/mol, XLogP of 4.85, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride is sourced from PubChem (CID 146158164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).