3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate

C31H32N4O5 — CID 10209105

IUPAC3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate
SMILESNCc1ccc(CNC(=O)OCC#Cc2cc(C#CCOC(=O)NCc3ccc(CN)cc3)cc(CO)c2)cc1
InChIInChI=1S/C31H32N4O5/c32-18-23-5-9-25(10-6-23)20-34-30(37)39-13-1-3-27-15-28(17-29(16-27)22-36)4-2-14-40-31(38)35-21-26-11-7-24(19-33)8-12-26/h5-12,15-17,36H,13-14,18-22,32-33H2,(H,34,37)(H,35,38)
InChIKeyKJCHQPVJKNHARF-UHFFFAOYSA-N
MW540.62 g/mol
LogP2.65
Rot. Bonds9

About 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate

3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate (PubChem CID 10209105) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate
PubChem CID10209105
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate
SMILESNCc1ccc(CNC(=O)OCC#Cc2cc(C#CCOC(=O)NCc3ccc(CN)cc3)cc(CO)c2)cc1
InChIInChI=1S/C31H32N4O5/c32-18-23-5-9-25(10-6-23)20-34-30(37)39-13-1-3-27-15-28(17-29(16-27)22-36)4-2-14-40-31(38)35-21-26-11-7-24(19-33)8-12-26/h5-12,15-17,36H,13-14,18-22,32-33H2,(H,34,37)(H,35,38)
InChIKeyKJCHQPVJKNHARF-UHFFFAOYSA-N
XLogP2.65
TPSA148.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid
CID 70019865
dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate
CID 10168111
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
propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate
CID 112738645
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107229542
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151
4-(aminomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103796375
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-hydroxyphenyl)acetamide
CID 81090221
tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate
CID 22058391
2-hydroxyethyl N-[(4-bromophenyl)methyl]carbamate
CID 79345643
prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
CID 70301586
non-2-ynyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 6735198

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate?
The IUPAC name of 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate (CID 10209105) is 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate?
The canonical SMILES for 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate is NCc1ccc(CNC(=O)OCC#Cc2cc(C#CCOC(=O)NCc3ccc(CN)cc3)cc(CO)c2)cc1.
What is the InChIKey of 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate?
The InChIKey is KJCHQPVJKNHARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c32-18-23-5-9-25(10-6-23)20-34-30(37)39-13-1-3-27-15-28(17-29(16-27)22-36)4-2-14-40-31(38)35-21-26-11-7-24(19-33)8-12-26/h5-12,15-17,36H,13-14,18-22,32-33H2,(H,34,37)(H,35,38).
What are the key properties of 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate?
3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate has a molecular weight of 540.62 g/mol, XLogP of 2.65, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 10209105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).