7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide

C29H37N5O3S — CID 15392310

IUPAC7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)S(=O)(=O)CCCC)cc2c1
InChIInChI=1S/C29H37N5O3S/c1-3-4-17-38(35,36)34(20-22-5-6-23-7-8-24(29(31)32)19-25(23)18-22)26-9-11-27(12-10-26)37-28-13-15-33(16-14-28)21(2)30/h5-12,18-19,28,30H,3-4,13-17,20H2,1-2H3,(H3,31,32)/b30-21+
InChIKeyYJUHKINZFAEVOU-MWAVMZGNSA-N
MW535.71 g/mol
LogP5.10
Rot. Bonds10

About 7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide

7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide (PubChem CID 15392310) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is 7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
PubChem CID15392310
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC Name7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)S(=O)(=O)CCCC)cc2c1
InChIInChI=1S/C29H37N5O3S/c1-3-4-17-38(35,36)34(20-22-5-6-23-7-8-24(29(31)32)19-25(23)18-22)26-9-11-27(12-10-26)37-28-13-15-33(16-14-28)21(2)30/h5-12,18-19,28,30H,3-4,13-17,20H2,1-2H3,(H3,31,32)/b30-21+
InChIKeyYJUHKINZFAEVOU-MWAVMZGNSA-N
XLogP5.10
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 55.10
H-Bond Donors ≤ 53
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

7-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-N-ethylsulfonylanilino]methyl]naphthalene-2-carboximidamide
CID 15392280
ethyl 3-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]propanoate
CID 15392324
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
7-[[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl-methylsulfonylamino]methyl]naphthalene-2-carboximidamide
CID 67597865
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
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate
CID 15392347
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
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 7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide?
The IUPAC name of 7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide (CID 15392310) is 7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide?
The canonical SMILES for 7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2ccc(CN(c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)S(=O)(=O)CCCC)cc2c1.
What is the InChIKey of 7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide?
The InChIKey is YJUHKINZFAEVOU-MWAVMZGNSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-3-4-17-38(35,36)34(20-22-5-6-23-7-8-24(29(31)32)19-25(23)18-22)26-9-11-27(12-10-26)37-28-13-15-33(16-14-28)21(2)30/h5-12,18-19,28,30H,3-4,13-17,20H2,1-2H3,(H3,31,32)/b30-21+.
What are the key properties of 7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide?
7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide has a molecular weight of 535.71 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[N-butylsulfonyl-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]methyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 15392310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).