N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide

C32H36N4O2 — CID 45269429

IUPACN'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide
SMILESCC(C)/N=C(\N)c1ccc(OCc2cccc3c(COc4ccc(/C(N)=N/C(C)C)cc4)cccc23)cc1
InChIInChI=1S/C32H36N4O2/c1-21(2)35-31(33)23-11-15-27(16-12-23)37-19-25-7-5-10-30-26(8-6-9-29(25)30)20-38-28-17-13-24(14-18-28)32(34)36-22(3)4/h5-18,21-22H,19-20H2,1-4H3,(H2,33,35)(H2,34,36)
InChIKeyRTLCOAATVNXVJA-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.23
Rot. Bonds10

About N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide

N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide (PubChem CID 45269429) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide
PubChem CID45269429
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC NameN'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide
SMILESCC(C)/N=C(\N)c1ccc(OCc2cccc3c(COc4ccc(/C(N)=N/C(C)C)cc4)cccc23)cc1
InChIInChI=1S/C32H36N4O2/c1-21(2)35-31(33)23-11-15-27(16-12-23)37-19-25-7-5-10-30-26(8-6-9-29(25)30)20-38-28-17-13-24(14-18-28)32(34)36-22(3)4/h5-18,21-22H,19-20H2,1-4H3,(H2,33,35)(H2,34,36)
InChIKeyRTLCOAATVNXVJA-UHFFFAOYSA-N
XLogP6.23
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.23
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'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide?
The IUPAC name of N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide (CID 45269429) is N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide.
What is the SMILES notation for N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide?
The canonical SMILES for N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide is CC(C)/N=C(\N)c1ccc(OCc2cccc3c(COc4ccc(/C(N)=N/C(C)C)cc4)cccc23)cc1.
What is the InChIKey of N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide?
The InChIKey is RTLCOAATVNXVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-21(2)35-31(33)23-11-15-27(16-12-23)37-19-25-7-5-10-30-26(8-6-9-29(25)30)20-38-28-17-13-24(14-18-28)32(34)36-22(3)4/h5-18,21-22H,19-20H2,1-4H3,(H2,33,35)(H2,34,36).
What are the key properties of N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide?
N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide has a molecular weight of 508.67 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-4-[[5-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]naphthalen-1-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 45269429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).