3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid

C32H32N4O6 — CID 70019865

IUPAC3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid
SMILESCc1c(C#CCOC(=O)NCc2cccc(CN)c2)cc(C#CCOC(=O)NCc2cccc(CN)c2)cc1C(=O)O
InChIInChI=1S/C32H32N4O6/c1-22-28(11-5-13-42-32(40)36-21-27-9-3-7-25(15-27)19-34)16-23(17-29(22)30(37)38)10-4-12-41-31(39)35-20-26-8-2-6-24(14-26)18-33/h2-3,6-9,14-17H,12-13,18-21,33-34H2,1H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeySYESCCQKARLCIJ-UHFFFAOYSA-N
MW568.63 g/mol
LogP3.17
Rot. Bonds9

About 3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid

3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid (PubChem CID 70019865) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is 3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid
PubChem CID70019865
Molecular FormulaC32H32N4O6
Molecular Weight568.63 g/mol
Exact Mass568.23
IUPAC Name3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid
SMILESCc1c(C#CCOC(=O)NCc2cccc(CN)c2)cc(C#CCOC(=O)NCc2cccc(CN)c2)cc1C(=O)O
InChIInChI=1S/C32H32N4O6/c1-22-28(11-5-13-42-32(40)36-21-27-9-3-7-25(15-27)19-34)16-23(17-29(22)30(37)38)10-4-12-41-31(39)35-20-26-8-2-6-24(14-26)18-33/h2-3,6-9,14-17H,12-13,18-21,33-34H2,1H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeySYESCCQKARLCIJ-UHFFFAOYSA-N
XLogP3.17
TPSA166.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate
CID 10168111
3-[3-[3-[[4-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-5-(hydroxymethyl)phenyl]prop-2-ynyl N-[[4-(aminomethyl)phenyl]methyl]carbamate
CID 10209105
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 167629788
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477
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-[(4-methylphenyl)methyl]oxamide
CID 108518093
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
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892925
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid?
The IUPAC name of 3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid (CID 70019865) is 3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid.
What is the SMILES notation for 3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid?
The canonical SMILES for 3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid is Cc1c(C#CCOC(=O)NCc2cccc(CN)c2)cc(C#CCOC(=O)NCc2cccc(CN)c2)cc1C(=O)O.
What is the InChIKey of 3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid?
The InChIKey is SYESCCQKARLCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6/c1-22-28(11-5-13-42-32(40)36-21-27-9-3-7-25(15-27)19-34)16-23(17-29(22)30(37)38)10-4-12-41-31(39)35-20-26-8-2-6-24(14-26)18-33/h2-3,6-9,14-17H,12-13,18-21,33-34H2,1H3,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of 3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid?
3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid has a molecular weight of 568.63 g/mol, XLogP of 3.17, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]-2-methylbenzoic acid is sourced from PubChem (CID 70019865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).