N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide

C33H35N5O3 — CID 15392272

IUPACN-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
SMILES[H]/N=C(\N)c1ccc2ccc(CN(C(=O)c3cccc(OC)c3)c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)cc2c1
InChIInChI=1S/C33H35N5O3/c1-22(34)37-16-14-30(15-17-37)41-29-12-10-28(11-13-29)38(33(39)26-4-3-5-31(20-26)40-2)21-23-6-7-24-8-9-25(32(35)36)19-27(24)18-23/h3-13,18-20,30,34H,14-17,21H2,1-2H3,(H3,35,36)/b34-22+
InChIKeyJUANMVSGUKKQGW-PPOKSSTKSA-N
MW549.68 g/mol
LogP5.82
Rot. Bonds8

About N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide

N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide (PubChem CID 15392272) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
PubChem CID15392272
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC NameN-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide
SMILES[H]/N=C(\N)c1ccc2ccc(CN(C(=O)c3cccc(OC)c3)c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)cc2c1
InChIInChI=1S/C33H35N5O3/c1-22(34)37-16-14-30(15-17-37)41-29-12-10-28(11-13-29)38(33(39)26-4-3-5-31(20-26)40-2)21-23-6-7-24-8-9-25(32(35)36)19-27(24)18-23/h3-13,18-20,30,34H,14-17,21H2,1-2H3,(H3,35,36)/b34-22+
InChIKeyJUANMVSGUKKQGW-PPOKSSTKSA-N
XLogP5.82
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.82
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

2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
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
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-methoxybenzoyl)amino]phenoxy]piperidine-1-carboxylate
CID 15392206
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
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
CID 10345176
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730

Frequently Asked Questions

What is the IUPAC name of N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide?
The IUPAC name of N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide (CID 15392272) is N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide is [H]/N=C(\N)c1ccc2ccc(CN(C(=O)c3cccc(OC)c3)c3ccc(OC4CCN(/C(C)=N/[H])CC4)cc3)cc2c1.
What is the InChIKey of N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide?
The InChIKey is JUANMVSGUKKQGW-PPOKSSTKSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-22(34)37-16-14-30(15-17-37)41-29-12-10-28(11-13-29)38(33(39)26-4-3-5-31(20-26)40-2)21-23-6-7-24-8-9-25(32(35)36)19-27(24)18-23/h3-13,18-20,30,34H,14-17,21H2,1-2H3,(H3,35,36)/b34-22+.
What are the key properties of N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide?
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide has a molecular weight of 549.68 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]-3-methoxybenzamide is sourced from PubChem (CID 15392272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).