2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid

C27H29N5O4 — CID 139881441

IUPAC2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
SMILES[H]/N=C(\N)c1ccc2ccc(C(=O)N(CC(=O)O)c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)cc2c1
InChIInChI=1S/C27H29N5O4/c1-17(28)31-12-10-24(11-13-31)36-23-8-6-22(7-9-23)32(16-25(33)34)27(35)20-5-3-18-2-4-19(26(29)30)14-21(18)15-20/h2-9,14-15,24,28H,10-13,16H2,1H3,(H3,29,30)(H,33,34)/b28-17+
InChIKeyXBTXCFWDPIGITE-OGLMXYFKSA-N
MW487.56 g/mol
LogP3.70
Rot. Bonds7

About 2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid

2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid (PubChem CID 139881441) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
PubChem CID139881441
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
SMILES[H]/N=C(\N)c1ccc2ccc(C(=O)N(CC(=O)O)c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)cc2c1
InChIInChI=1S/C27H29N5O4/c1-17(28)31-12-10-24(11-13-31)36-23-8-6-22(7-9-23)32(16-25(33)34)27(35)20-5-3-18-2-4-19(26(29)30)14-21(18)15-20/h2-9,14-15,24,28H,10-13,16H2,1H3,(H3,29,30)(H,33,34)/b28-17+
InChIKeyXBTXCFWDPIGITE-OGLMXYFKSA-N
XLogP3.70
TPSA143.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.70
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

3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
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
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylindole-4-carboxylic acid
CID 66575067
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982
(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
2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69491511

Frequently Asked Questions

What is the IUPAC name of 2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid?
The IUPAC name of 2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid (CID 139881441) is 2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid?
The canonical SMILES for 2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid is [H]/N=C(\N)c1ccc2ccc(C(=O)N(CC(=O)O)c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)cc2c1.
What is the InChIKey of 2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid?
The InChIKey is XBTXCFWDPIGITE-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-17(28)31-12-10-24(11-13-31)36-23-8-6-22(7-9-23)32(16-25(33)34)27(35)20-5-3-18-2-4-19(26(29)30)14-21(18)15-20/h2-9,14-15,24,28H,10-13,16H2,1H3,(H3,29,30)(H,33,34)/b28-17+.
What are the key properties of 2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid?
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid has a molecular weight of 487.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid is sourced from PubChem (CID 139881441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).