2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C20H24N4O2 — CID 19048850

IUPAC2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESNC(N)=Nc1ccc(CNc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C20H24N4O2/c21-20(22)24-17-6-2-13(3-7-17)12-23-18-8-5-15-4-1-14(10-19(25)26)9-16(15)11-18/h2-3,5-8,11,14,23H,1,4,9-10,12H2,(H,25,26)(H4,21,22,24)
InChIKeyRJKYNGUZYGYPLZ-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.78
Rot. Bonds6

About 2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 19048850) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID19048850
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESNC(N)=Nc1ccc(CNc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C20H24N4O2/c21-20(22)24-17-6-2-13(3-7-17)12-23-18-8-5-15-4-1-14(10-19(25)26)9-16(15)11-18/h2-3,5-8,11,14,23H,1,4,9-10,12H2,(H,25,26)(H4,21,22,24)
InChIKeyRJKYNGUZYGYPLZ-UHFFFAOYSA-N
XLogP2.78
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 19048850) is 2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is NC(N)=Nc1ccc(CNc2ccc3c(c2)CC(CC(=O)O)CC3)cc1.
What is the InChIKey of 2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is RJKYNGUZYGYPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c21-20(22)24-17-6-2-13(3-7-17)12-23-18-8-5-15-4-1-14(10-19(25)26)9-16(15)11-18/h2-3,5-8,11,14,23H,1,4,9-10,12H2,(H,25,26)(H4,21,22,24).
What are the key properties of 2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 352.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(diaminomethylideneamino)phenyl]methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 19048850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).