3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride

C31H34Cl2N4O5 — CID 69488374

IUPAC3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride
SMILESCN(Cc1ccc(N)cc1)C(=O)OCC#Cc1cc(C#CCOC(=O)N(C)Cc2ccc(N)cc2)cc(CO)c1.Cl.Cl
InChIInChI=1S/C31H32N4O5.2ClH/c1-34(20-23-7-11-28(32)12-8-23)30(37)39-15-3-5-25-17-26(19-27(18-25)22-36)6-4-16-40-31(38)35(2)21-24-9-13-29(33)14-10-24;;/h7-14,17-19,36H,15-16,20-22,32-33H2,1-2H3;2*1H
InChIKeyFOTRPKXYNITRGS-UHFFFAOYSA-N
MW613.54 g/mol
LogP4.43
Rot. Bonds7

About 3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride

3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride (PubChem CID 69488374) has the molecular formula C31H34Cl2N4O5 and a molecular weight of 613.54 g/mol. Its IUPAC name is 3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride.

Molecular Properties

Compound Name3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride
PubChem CID69488374
Molecular FormulaC31H34Cl2N4O5
Molecular Weight613.54 g/mol
Exact Mass612.19
IUPAC Name3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride
SMILESCN(Cc1ccc(N)cc1)C(=O)OCC#Cc1cc(C#CCOC(=O)N(C)Cc2ccc(N)cc2)cc(CO)c1.Cl.Cl
InChIInChI=1S/C31H32N4O5.2ClH/c1-34(20-23-7-11-28(32)12-8-23)30(37)39-15-3-5-25-17-26(19-27(18-25)22-36)6-4-16-40-31(38)35(2)21-24-9-13-29(33)14-10-24;;/h7-14,17-19,36H,15-16,20-22,32-33H2,1-2H3;2*1H
InChIKeyFOTRPKXYNITRGS-UHFFFAOYSA-N
XLogP4.43
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.54
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride?
The IUPAC name of 3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride (CID 69488374) is 3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride.
What is the SMILES notation for 3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride?
The canonical SMILES for 3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride is CN(Cc1ccc(N)cc1)C(=O)OCC#Cc1cc(C#CCOC(=O)N(C)Cc2ccc(N)cc2)cc(CO)c1.Cl.Cl.
What is the InChIKey of 3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride?
The InChIKey is FOTRPKXYNITRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5.2ClH/c1-34(20-23-7-11-28(32)12-8-23)30(37)39-15-3-5-25-17-26(19-27(18-25)22-36)6-4-16-40-31(38)35(2)21-24-9-13-29(33)14-10-24;;/h7-14,17-19,36H,15-16,20-22,32-33H2,1-2H3;2*1H.
What are the key properties of 3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride?
3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride has a molecular weight of 613.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(4-aminophenyl)methyl-methylcarbamoyl]oxyprop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[(4-aminophenyl)methyl]-N-methylcarbamate;dihydrochloride is sourced from PubChem (CID 69488374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).