2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid

C20H22N4O2 — CID 71509906

IUPAC2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid
SMILES[H]/N=C(\CC)N(CCNc1c2ccccc2nc2ccccc12)CC(=O)O
InChIInChI=1S/C20H22N4O2/c1-2-18(21)24(13-19(25)26)12-11-22-20-14-7-3-5-9-16(14)23-17-10-6-4-8-15(17)20/h3-10,21H,2,11-13H2,1H3,(H,22,23)(H,25,26)/b21-18+
InChIKeyQRNYCWAQYBGQPG-DYTRJAOYSA-N
MW350.42 g/mol
LogP3.57
Rot. Bonds7

About 2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid

2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid (PubChem CID 71509906) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid
PubChem CID71509906
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid
SMILES[H]/N=C(\CC)N(CCNc1c2ccccc2nc2ccccc12)CC(=O)O
InChIInChI=1S/C20H22N4O2/c1-2-18(21)24(13-19(25)26)12-11-22-20-14-7-3-5-9-16(14)23-17-10-6-4-8-15(17)20/h3-10,21H,2,11-13H2,1H3,(H,22,23)(H,25,26)/b21-18+
InChIKeyQRNYCWAQYBGQPG-DYTRJAOYSA-N
XLogP3.57
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(acridin-9-ylamino)ethyl]-N-methylpropanimidamide;azane;chloroplatinum(1+);chloride
CID 91933857
N-[2-(acridin-9-ylamino)ethyl]-N-(2-hydroxyethyl)ethanimidamide
CID 140647032
N-[2-(acridin-9-ylamino)ethyl]-N-methylpropanimidamide;1,3-diaminopropan-2-ol;platinum(2+);chloride;dinitrate
CID 71509746
2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 10207760
N-(2-acridin-9-ylethyl)-N-methylpropanimidamide
CID 102168415
ethyl 2-[[2-[3-(acridin-9-ylamino)propylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
CID 11376986
ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
CID 11388260
3-[2-(acridin-9-ylamino)ethylamino]propanoic acid
CID 71513367
methyl 2-[4-[2-(diethylamino)ethylamino]-2-methylquinolin-3-yl]acetate
CID 110432531
methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate
CID 158541655
N,N-dipropylacridine-9-carboxamide
CID 170440983
N-[4-(acridin-9-ylamino)butyl]-N-[3-(acridin-9-ylamino)propyl]-2-methyloctanamide
CID 88951435

Frequently Asked Questions

What is the IUPAC name of 2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid?
The IUPAC name of 2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid (CID 71509906) is 2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid.
What is the SMILES notation for 2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid?
The canonical SMILES for 2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid is [H]/N=C(\CC)N(CCNc1c2ccccc2nc2ccccc12)CC(=O)O.
What is the InChIKey of 2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid?
The InChIKey is QRNYCWAQYBGQPG-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-18(21)24(13-19(25)26)12-11-22-20-14-7-3-5-9-16(14)23-17-10-6-4-8-15(17)20/h3-10,21H,2,11-13H2,1H3,(H,22,23)(H,25,26)/b21-18+.
What are the key properties of 2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid?
2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid is sourced from PubChem (CID 71509906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).