2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid

C18H20N4O3 — CID 70211014

IUPAC2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid
SMILESCc1c(CNC(=O)c2cccc(N=C(N)N)c2)cccc1CC(=O)O
InChIInChI=1S/C18H20N4O3/c1-11-12(9-16(23)24)4-2-6-14(11)10-21-17(25)13-5-3-7-15(8-13)22-18(19)20/h2-8H,9-10H2,1H3,(H,21,25)(H,23,24)(H4,19,20,22)
InChIKeyAEXLLHWVFYLUBX-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.46
Rot. Bonds6

About 2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid

2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid (PubChem CID 70211014) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid
PubChem CID70211014
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid
SMILESCc1c(CNC(=O)c2cccc(N=C(N)N)c2)cccc1CC(=O)O
InChIInChI=1S/C18H20N4O3/c1-11-12(9-16(23)24)4-2-6-14(11)10-21-17(25)13-5-3-7-15(8-13)22-18(19)20/h2-8H,9-10H2,1H3,(H,21,25)(H,23,24)(H4,19,20,22)
InChIKeyAEXLLHWVFYLUBX-UHFFFAOYSA-N
XLogP1.46
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 21191385
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid
CID 57127045
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
1-N,3-N-bis[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054196
3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
CID 91503513
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid
CID 70070440

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid (CID 70211014) is 2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid is Cc1c(CNC(=O)c2cccc(N=C(N)N)c2)cccc1CC(=O)O.
What is the InChIKey of 2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid?
The InChIKey is AEXLLHWVFYLUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-12(9-16(23)24)4-2-6-14(11)10-21-17(25)13-5-3-7-15(8-13)22-18(19)20/h2-8H,9-10H2,1H3,(H,21,25)(H,23,24)(H4,19,20,22).
What are the key properties of 2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid?
2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid has a molecular weight of 340.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid is sourced from PubChem (CID 70211014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).