N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide

C38H44N4O3Si — CID 59829867

IUPACN-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide
SMILESC[Si](C)(C)C#CCc1cc(/C(=N/c2ccc(CN3CCOCC3)cc2)NN)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H44N4O3Si/c1-46(2,3)24-10-15-33-25-35(38(41-39)40-34-18-16-30(17-19-34)27-42-20-22-43-23-21-42)37(45-29-32-13-8-5-9-14-32)26-36(33)44-28-31-11-6-4-7-12-31/h4-9,11-14,16-19,25-26H,15,20-23,27-29,39H2,1-3H3,(H,40,41)
InChIKeyVVOFZQUWOAOICC-UHFFFAOYSA-N
MW632.88 g/mol
LogP6.64
Rot. Bonds11

About N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide

N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide (PubChem CID 59829867) has the molecular formula C38H44N4O3Si and a molecular weight of 632.88 g/mol. Its IUPAC name is N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide
PubChem CID59829867
Molecular FormulaC38H44N4O3Si
Molecular Weight632.88 g/mol
Exact Mass632.32
IUPAC NameN-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide
SMILESC[Si](C)(C)C#CCc1cc(/C(=N/c2ccc(CN3CCOCC3)cc2)NN)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H44N4O3Si/c1-46(2,3)24-10-15-33-25-35(38(41-39)40-34-18-16-30(17-19-34)27-42-20-22-43-23-21-42)37(45-29-32-13-8-5-9-14-32)26-36(33)44-28-31-11-6-4-7-12-31/h4-9,11-14,16-19,25-26H,15,20-23,27-29,39H2,1-3H3,(H,40,41)
InChIKeyVVOFZQUWOAOICC-UHFFFAOYSA-N
XLogP6.64
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide?
The IUPAC name of N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide (CID 59829867) is N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide.
What is the SMILES notation for N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide?
The canonical SMILES for N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide is C[Si](C)(C)C#CCc1cc(/C(=N/c2ccc(CN3CCOCC3)cc2)NN)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide?
The InChIKey is VVOFZQUWOAOICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O3Si/c1-46(2,3)24-10-15-33-25-35(38(41-39)40-34-18-16-30(17-19-34)27-42-20-22-43-23-21-42)37(45-29-32-13-8-5-9-14-32)26-36(33)44-28-31-11-6-4-7-12-31/h4-9,11-14,16-19,25-26H,15,20-23,27-29,39H2,1-3H3,(H,40,41).
What are the key properties of N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide?
N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide has a molecular weight of 632.88 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzenecarboximidamide is sourced from PubChem (CID 59829867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).