N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide

C34H40N4O2 — CID 45273724

IUPACN'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide
SMILESCCC(C)/N=C(\N)c1cccc(OCc2ccc3cc(COc4cccc(/C(N)=N/C(C)CC)c4)ccc3c2)c1
InChIInChI=1S/C34H40N4O2/c1-5-23(3)37-33(35)29-9-7-11-31(19-29)39-21-25-13-15-28-18-26(14-16-27(28)17-25)22-40-32-12-8-10-30(20-32)34(36)38-24(4)6-2/h7-20,23-24H,5-6,21-22H2,1-4H3,(H2,35,37)(H2,36,38)
InChIKeyAEBQKSLOMPAZPW-UHFFFAOYSA-N
MW536.72 g/mol
LogP7.01
Rot. Bonds12

About N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide

N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide (PubChem CID 45273724) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide
PubChem CID45273724
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC NameN'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide
SMILESCCC(C)/N=C(\N)c1cccc(OCc2ccc3cc(COc4cccc(/C(N)=N/C(C)CC)c4)ccc3c2)c1
InChIInChI=1S/C34H40N4O2/c1-5-23(3)37-33(35)29-9-7-11-31(19-29)39-21-25-13-15-28-18-26(14-16-27(28)17-25)22-40-32-12-8-10-30(20-32)34(36)38-24(4)6-2/h7-20,23-24H,5-6,21-22H2,1-4H3,(H2,35,37)(H2,36,38)
InChIKeyAEBQKSLOMPAZPW-UHFFFAOYSA-N
XLogP7.01
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 57.01
H-Bond Donors ≤ 52
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'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide?
The IUPAC name of N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide (CID 45273724) is N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide.
What is the SMILES notation for N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide?
The canonical SMILES for N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide is CCC(C)/N=C(\N)c1cccc(OCc2ccc3cc(COc4cccc(/C(N)=N/C(C)CC)c4)ccc3c2)c1.
What is the InChIKey of N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide?
The InChIKey is AEBQKSLOMPAZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-5-23(3)37-33(35)29-9-7-11-31(19-29)39-21-25-13-15-28-18-26(14-16-27(28)17-25)22-40-32-12-8-10-30(20-32)34(36)38-24(4)6-2/h7-20,23-24H,5-6,21-22H2,1-4H3,(H2,35,37)(H2,36,38).
What are the key properties of N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide?
N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide has a molecular weight of 536.72 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-3-[[6-[[3-(N'-butan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 45273724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).