methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate

C21H23N3O2 — CID 158541655

IUPACmethyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate
SMILES[H]/N=C(\CC(=O)OC)N(C)CCCc1c2ccccc2nc2ccccc12
InChIInChI=1S/C21H23N3O2/c1-24(20(22)14-21(25)26-2)13-7-10-15-16-8-3-5-11-18(16)23-19-12-6-4-9-17(15)19/h3-6,8-9,11-12,22H,7,10,13-14H2,1-2H3/b22-20+
InChIKeyKGRPBAHDJLNPIR-LSDHQDQOSA-N
MW349.43 g/mol
LogP3.79
Rot. Bonds6

About methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate

methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate (PubChem CID 158541655) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate
PubChem CID158541655
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namemethyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate
SMILES[H]/N=C(\CC(=O)OC)N(C)CCCc1c2ccccc2nc2ccccc12
InChIInChI=1S/C21H23N3O2/c1-24(20(22)14-21(25)26-2)13-7-10-15-16-8-3-5-11-18(16)23-19-12-6-4-9-17(15)19/h3-6,8-9,11-12,22H,7,10,13-14H2,1-2H3/b22-20+
InChIKeyKGRPBAHDJLNPIR-LSDHQDQOSA-N
XLogP3.79
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate
CID 158541656
N-(2-acridin-9-ylethyl)-N-methylpropanimidamide
CID 102168415
9-(4-methoxybutyl)acridine
CID 54573696
9-(8-acridin-9-yloctyl)acridine
CID 10504492
9-butylacridine
CID 606127
11-acridin-9-ylundecanoic acid
CID 10737446
N-[2-(acridin-9-ylamino)ethyl]-N-methylpropanimidamide;azane;chloroplatinum(1+);chloride
CID 91933857
2-[2-(acridin-9-ylamino)ethyl-propanimidoylamino]acetic acid
CID 71509906
N,N-dimethyl-3-(1-nitroacridin-9-yl)propan-1-amine
CID 102268628
methyl 2-(2-bromoquinolin-4-yl)acetate
CID 90316081
methyl 2-[2-methyl-4-[methyl-(1-methylpiperidin-4-yl)amino]quinolin-3-yl]acetate
CID 110434013
methyl 2-[4-[2-(diethylamino)ethylamino]-2-methylquinolin-3-yl]acetate
CID 110432531

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate?
The IUPAC name of methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate (CID 158541655) is methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate.
What is the SMILES notation for methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate?
The canonical SMILES for methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate is [H]/N=C(\CC(=O)OC)N(C)CCCc1c2ccccc2nc2ccccc12.
What is the InChIKey of methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate?
The InChIKey is KGRPBAHDJLNPIR-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-24(20(22)14-21(25)26-2)13-7-10-15-16-8-3-5-11-18(16)23-19-12-6-4-9-17(15)19/h3-6,8-9,11-12,22H,7,10,13-14H2,1-2H3/b22-20+.
What are the key properties of methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate?
methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate has a molecular weight of 349.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-acridin-9-ylpropyl(methyl)amino]-3-iminopropanoate is sourced from PubChem (CID 158541655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).