3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride

C28H33Cl2N5O4 — CID 139881447

IUPAC3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(C(=O)N(CCC(=O)O)c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)cc2c1
InChIInChI=1S/C28H31N5O4.2ClH/c1-18(29)32-13-10-25(11-14-32)37-24-8-6-23(7-9-24)33(15-12-26(34)35)28(36)21-5-3-19-2-4-20(27(30)31)16-22(19)17-21;;/h2-9,16-17,25,29H,10-15H2,1H3,(H3,30,31)(H,34,35);2*1H/b29-18+;;
InChIKeyFUCCCNMZBNNVKB-ROCHPHFTSA-N
MW574.51 g/mol
LogP4.93
Rot. Bonds8

About 3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride

3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride (PubChem CID 139881447) has the molecular formula C28H33Cl2N5O4 and a molecular weight of 574.51 g/mol. Its IUPAC name is 3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
PubChem CID139881447
Molecular FormulaC28H33Cl2N5O4
Molecular Weight574.51 g/mol
Exact Mass573.19
IUPAC Name3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2ccc(C(=O)N(CCC(=O)O)c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)cc2c1
InChIInChI=1S/C28H31N5O4.2ClH/c1-18(29)32-13-10-25(11-14-32)37-24-8-6-23(7-9-24)33(15-12-26(34)35)28(36)21-5-3-19-2-4-20(27(30)31)16-22(19)17-21;;/h2-9,16-17,25,29H,10-15H2,1H3,(H3,30,31)(H,34,35);2*1H/b29-18+;;
InChIKeyFUCCCNMZBNNVKB-ROCHPHFTSA-N
XLogP4.93
TPSA143.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.51
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
CID 15392272
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
CID 15392310
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
7-[[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl-methylsulfonylamino]methyl]naphthalene-2-carboximidamide
CID 67597865
methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
CID 15486827
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylindole-4-carboxylic acid
CID 66575067
7-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1H-indol-2-yl]naphthalene-2-carboximidamide;trihydrochloride
CID 11671033

Frequently Asked Questions

What is the IUPAC name of 3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride?
The IUPAC name of 3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride (CID 139881447) is 3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2ccc(C(=O)N(CCC(=O)O)c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)cc2c1.
What is the InChIKey of 3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride?
The InChIKey is FUCCCNMZBNNVKB-ROCHPHFTSA-N. The full InChI is InChI=1S/C28H31N5O4.2ClH/c1-18(29)32-13-10-25(11-14-32)37-24-8-6-23(7-9-24)33(15-12-26(34)35)28(36)21-5-3-19-2-4-20(27(30)31)16-22(19)17-21;;/h2-9,16-17,25,29H,10-15H2,1H3,(H3,30,31)(H,34,35);2*1H/b29-18+;;.
What are the key properties of 3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride?
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride has a molecular weight of 574.51 g/mol, XLogP of 4.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride is sourced from PubChem (CID 139881447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).