1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea

C38H49N3O6 — CID 102495352

IUPAC1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea
SMILESCCCCNC(=O)Nc1cccc2ccc(-c3ccc4cccc(CN5CCOCCOCCOCCOCCOCC5)c4c3)cc12
InChIInChI=1S/C38H49N3O6/c1-2-3-14-39-38(42)40-37-9-5-7-31-11-13-33(28-36(31)37)32-12-10-30-6-4-8-34(35(30)27-32)29-41-15-17-43-19-21-45-23-25-47-26-24-46-22-20-44-18-16-41/h4-13,27-28H,2-3,14-26,29H2,1H3,(H2,39,40,42)
InChIKeyJWQOZUDPDIAPCE-UHFFFAOYSA-N
MW643.82 g/mol
LogP6.48
Rot. Bonds7

About 1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea

1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea (PubChem CID 102495352) has the molecular formula C38H49N3O6 and a molecular weight of 643.82 g/mol. Its IUPAC name is 1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea
PubChem CID102495352
Molecular FormulaC38H49N3O6
Molecular Weight643.82 g/mol
Exact Mass643.36
IUPAC Name1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea
SMILESCCCCNC(=O)Nc1cccc2ccc(-c3ccc4cccc(CN5CCOCCOCCOCCOCCOCC5)c4c3)cc12
InChIInChI=1S/C38H49N3O6/c1-2-3-14-39-38(42)40-37-9-5-7-31-11-13-33(28-36(31)37)32-12-10-30-6-4-8-34(35(30)27-32)29-41-15-17-43-19-21-45-23-25-47-26-24-46-22-20-44-18-16-41/h4-13,27-28H,2-3,14-26,29H2,1H3,(H2,39,40,42)
InChIKeyJWQOZUDPDIAPCE-UHFFFAOYSA-N
XLogP6.48
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea?
The IUPAC name of 1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea (CID 102495352) is 1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea?
The canonical SMILES for 1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea is CCCCNC(=O)Nc1cccc2ccc(-c3ccc4cccc(CN5CCOCCOCCOCCOCCOCC5)c4c3)cc12.
What is the InChIKey of 1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea?
The InChIKey is JWQOZUDPDIAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O6/c1-2-3-14-39-38(42)40-37-9-5-7-31-11-13-33(28-36(31)37)32-12-10-30-6-4-8-34(35(30)27-32)29-41-15-17-43-19-21-45-23-25-47-26-24-46-22-20-44-18-16-41/h4-13,27-28H,2-3,14-26,29H2,1H3,(H2,39,40,42).
What are the key properties of 1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea?
1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea has a molecular weight of 643.82 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)naphthalen-2-yl]naphthalen-1-yl]urea is sourced from PubChem (CID 102495352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).