N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide

C31H31N3O3 — CID 57256945

IUPACN-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc2c(COc3ccc4c(c3)C(NC(=O)Cc3cccc(OC)c3)CCC4)cccc2c1
InChIInChI=1S/C31H31N3O3/c1-36-25-9-2-5-20(15-25)16-30(35)34-29-10-4-6-21-11-13-26(18-28(21)29)37-19-24-8-3-7-22-17-23(31(32)33)12-14-27(22)24/h2-3,5,7-9,11-15,17-18,29H,4,6,10,16,19H2,1H3,(H3,32,33)(H,34,35)
InChIKeyVVMMVQCVEPMYGZ-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.45
Rot. Bonds8

About N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide

N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide (PubChem CID 57256945) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide
PubChem CID57256945
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC NameN-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc2c(COc3ccc4c(c3)C(NC(=O)Cc3cccc(OC)c3)CCC4)cccc2c1
InChIInChI=1S/C31H31N3O3/c1-36-25-9-2-5-20(15-25)16-30(35)34-29-10-4-6-21-11-13-26(18-28(21)29)37-19-24-8-3-7-22-17-23(31(32)33)12-14-27(22)24/h2-3,5,7-9,11-15,17-18,29H,4,6,10,16,19H2,1H3,(H3,32,33)(H,34,35)
InChIKeyVVMMVQCVEPMYGZ-UHFFFAOYSA-N
XLogP5.45
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide (CID 57256945) is N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide is [H]/N=C(\N)c1ccc2c(COc3ccc4c(c3)C(NC(=O)Cc3cccc(OC)c3)CCC4)cccc2c1.
What is the InChIKey of N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide?
The InChIKey is VVMMVQCVEPMYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-36-25-9-2-5-20(15-25)16-30(35)34-29-10-4-6-21-11-13-26(18-28(21)29)37-19-24-8-3-7-22-17-23(31(32)33)12-14-27(22)24/h2-3,5,7-9,11-15,17-18,29H,4,6,10,16,19H2,1H3,(H3,32,33)(H,34,35).
What are the key properties of N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide?
N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 493.61 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(6-carbamimidoylnaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 57256945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).