ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate

C27H30N2O6 — CID 177447519

IUPACethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate
SMILES[H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc2cc(OCCCCC(=O)OCC)ccc2c1
InChIInChI=1S/C27H30N2O6/c1-3-33-25(30)6-4-5-15-34-24-14-11-20-16-22(10-9-21(20)17-24)26(28)29-27(31)35-18-19-7-12-23(32-2)13-8-19/h7-14,16-17H,3-6,15,18H2,1-2H3,(H2,28,29,31)
InChIKeyFZZCMKYUKZTPGE-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.21
Rot. Bonds11

About ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate

ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate (PubChem CID 177447519) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate.

Molecular Properties

Compound Nameethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate
PubChem CID177447519
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Nameethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate
SMILES[H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc2cc(OCCCCC(=O)OCC)ccc2c1
InChIInChI=1S/C27H30N2O6/c1-3-33-25(30)6-4-5-15-34-24-14-11-20-16-22(10-9-21(20)17-24)26(28)29-27(31)35-18-19-7-12-23(32-2)13-8-19/h7-14,16-17H,3-6,15,18H2,1-2H3,(H2,28,29,31)
InChIKeyFZZCMKYUKZTPGE-UHFFFAOYSA-N
XLogP5.21
TPSA106.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate?
The IUPAC name of ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate (CID 177447519) is ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate.
What is the SMILES notation for ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate?
The canonical SMILES for ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate is [H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc2cc(OCCCCC(=O)OCC)ccc2c1.
What is the InChIKey of ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate?
The InChIKey is FZZCMKYUKZTPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-3-33-25(30)6-4-5-15-34-24-14-11-20-16-22(10-9-21(20)17-24)26(28)29-27(31)35-18-19-7-12-23(32-2)13-8-19/h7-14,16-17H,3-6,15,18H2,1-2H3,(H2,28,29,31).
What are the key properties of ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate?
ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate has a molecular weight of 478.55 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate is sourced from PubChem (CID 177447519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).