2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride

C31H37ClN6O4 — CID 70278758

IUPAC2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C3CCN(/C(C)=N/[H])CC3)cc2)Cc2cccc(OCC(=O)O)c2)c1
InChIInChI=1S/C31H36N6O4.ClH/c1-21(32)36-14-12-24(13-15-36)23-8-10-26(11-9-23)35-29(38)19-37(27-6-3-5-25(17-27)31(33)34)18-22-4-2-7-28(16-22)41-20-30(39)40;/h2-11,16-17,24,32H,12-15,18-20H2,1H3,(H3,33,34)(H,35,38)(H,39,40);1H/b32-21+;
InChIKeyBQFXSYLMWAPVQY-HDJHNXDZSA-N
MW593.13 g/mol
LogP4.68
Rot. Bonds11

About 2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride

2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride (PubChem CID 70278758) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is 2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride
PubChem CID70278758
Molecular FormulaC31H37ClN6O4
Molecular Weight593.13 g/mol
Exact Mass592.26
IUPAC Name2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C3CCN(/C(C)=N/[H])CC3)cc2)Cc2cccc(OCC(=O)O)c2)c1
InChIInChI=1S/C31H36N6O4.ClH/c1-21(32)36-14-12-24(13-15-36)23-8-10-26(11-9-23)35-29(38)19-37(27-6-3-5-25(17-27)31(33)34)18-22-4-2-7-28(16-22)41-20-30(39)40;/h2-11,16-17,24,32H,12-15,18-20H2,1H3,(H3,33,34)(H,35,38)(H,39,40);1H/b32-21+;
InChIKeyBQFXSYLMWAPVQY-HDJHNXDZSA-N
XLogP4.68
TPSA155.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.13
LogP ≤ 54.68
H-Bond Donors ≤ 55
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-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride
CID 146158164
2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70279859
2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70280339
2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70278216
2-[3-carbamimidoyl-N-(3-methylbut-2-enyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70275982
2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70278599
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid
CID 119184005
ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate
CID 139942393
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride (CID 70278758) is 2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C3CCN(/C(C)=N/[H])CC3)cc2)Cc2cccc(OCC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride?
The InChIKey is BQFXSYLMWAPVQY-HDJHNXDZSA-N. The full InChI is InChI=1S/C31H36N6O4.ClH/c1-21(32)36-14-12-24(13-15-36)23-8-10-26(11-9-23)35-29(38)19-37(27-6-3-5-25(17-27)31(33)34)18-22-4-2-7-28(16-22)41-20-30(39)40;/h2-11,16-17,24,32H,12-15,18-20H2,1H3,(H3,33,34)(H,35,38)(H,39,40);1H/b32-21+;.
What are the key properties of 2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride?
2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 593.13 g/mol, XLogP of 4.68, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 70278758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).