dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate

C34H34N4O8 — CID 10168111

IUPACdimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(C#CCOC(=O)NCc2cccc(CN)c2)c(C(=O)OC)cc1C#CCOC(=O)NCc1cccc(CN)c1
InChIInChI=1S/C34H34N4O8/c1-43-31(39)29-17-28(12-6-14-46-34(42)38-22-26-10-4-8-24(16-26)20-36)30(32(40)44-2)18-27(29)11-5-13-45-33(41)37-21-25-9-3-7-23(15-25)19-35/h3-4,7-10,15-18H,13-14,19-22,35-36H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyLQAJXGILJCMHAF-UHFFFAOYSA-N
MW626.67 g/mol
LogP2.73
Rot. Bonds10

About dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate

dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate (PubChem CID 10168111) has the molecular formula C34H34N4O8 and a molecular weight of 626.67 g/mol. Its IUPAC name is dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate
PubChem CID10168111
Molecular FormulaC34H34N4O8
Molecular Weight626.67 g/mol
Exact Mass626.24
IUPAC Namedimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(C#CCOC(=O)NCc2cccc(CN)c2)c(C(=O)OC)cc1C#CCOC(=O)NCc1cccc(CN)c1
InChIInChI=1S/C34H34N4O8/c1-43-31(39)29-17-28(12-6-14-46-34(42)38-22-26-10-4-8-24(16-26)20-36)30(32(40)44-2)18-27(29)11-5-13-45-33(41)37-21-25-9-3-7-23(15-25)19-35/h3-4,7-10,15-18H,13-14,19-22,35-36H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyLQAJXGILJCMHAF-UHFFFAOYSA-N
XLogP2.73
TPSA181.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.67
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid
CID 70019865
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151
3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate
CID 10209105
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 167629788
1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea
CID 108864734
[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate
CID 121431629
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500
tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate
CID 22058391
N'-[[3-(aminomethyl)phenyl]methyl]-N-(3-methoxypropyl)oxamide
CID 108506373
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate (CID 10168111) is dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate is COC(=O)c1cc(C#CCOC(=O)NCc2cccc(CN)c2)c(C(=O)OC)cc1C#CCOC(=O)NCc1cccc(CN)c1.
What is the InChIKey of dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate?
The InChIKey is LQAJXGILJCMHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O8/c1-43-31(39)29-17-28(12-6-14-46-34(42)38-22-26-10-4-8-24(16-26)20-36)30(32(40)44-2)18-27(29)11-5-13-45-33(41)37-21-25-9-3-7-23(15-25)19-35/h3-4,7-10,15-18H,13-14,19-22,35-36H2,1-2H3,(H,37,41)(H,38,42).
What are the key properties of dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate?
dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate has a molecular weight of 626.67 g/mol, XLogP of 2.73, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 10168111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).