[5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid

C27H29N5O4 — CID 90811123

IUPAC[5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid
SMILESCOc1cccc2c(Nc3ccc(C)c(NC(=O)O)c3)c3cccc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C27H29N5O4/c1-16-11-12-17(15-21(16)30-27(34)35)29-23-18-7-5-9-20(26(33)28-13-14-32(2)3)24(18)31-25-19(23)8-6-10-22(25)36-4/h5-12,15,30H,13-14H2,1-4H3,(H,28,33)(H,29,31)(H,34,35)
InChIKeyWOGVQCADILPOLX-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.83
Rot. Bonds8

About [5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid

[5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid (PubChem CID 90811123) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is [5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid
PubChem CID90811123
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name[5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid
SMILESCOc1cccc2c(Nc3ccc(C)c(NC(=O)O)c3)c3cccc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C27H29N5O4/c1-16-11-12-17(15-21(16)30-27(34)35)29-23-18-7-5-9-20(26(33)28-13-14-32(2)3)24(18)31-25-19(23)8-6-10-22(25)36-4/h5-12,15,30H,13-14H2,1-4H3,(H,28,33)(H,29,31)(H,34,35)
InChIKeyWOGVQCADILPOLX-UHFFFAOYSA-N
XLogP4.83
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 91058936
9-[4-[3-(2-aminoethylamino)propyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide
CID 51033461
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 91466883
9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
9-[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-2-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 25019857
[2-methoxy-5-[(4-methoxyacridin-9-yl)amino]phenyl]carbamic acid
CID 91007171
[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate
CID 87745891
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 90842585
9-chloro-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 10593362
N-[2-(dimethylamino)ethyl]-6,7-dimethylacridine-4-carboxamide
CID 54432311
9-[3-[4-[bis(2-chloroethyl)amino]butoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[4-[4-[bis(2-chloroethyl)amino]butoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[4-[2-[bis(2-chloroethyl)amino]ethoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[3-[bis(2-chloroethyl)aminomethyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;N-[3-[bis(2-chloroethyl)aminomethyl]phenyl]acridin-9-amine;N-[4-[bis(2-chloroethyl)aminomethyl]phenyl]acridin-9-amine
CID 158860940
N-[2-(dimethylamino)ethyl]-[1]benzofuro[2,3-b]quinoline-7-carboxamide
CID 10640396

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid?
The IUPAC name of [5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid (CID 90811123) is [5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid.
What is the SMILES notation for [5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid?
The canonical SMILES for [5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid is COc1cccc2c(Nc3ccc(C)c(NC(=O)O)c3)c3cccc(C(=O)NCCN(C)C)c3nc12.
What is the InChIKey of [5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid?
The InChIKey is WOGVQCADILPOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-16-11-12-17(15-21(16)30-27(34)35)29-23-18-7-5-9-20(26(33)28-13-14-32(2)3)24(18)31-25-19(23)8-6-10-22(25)36-4/h5-12,15,30H,13-14H2,1-4H3,(H,28,33)(H,29,31)(H,34,35).
What are the key properties of [5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid?
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid has a molecular weight of 487.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(dimethylamino)ethylcarbamoyl]-5-methoxyacridin-9-yl]amino]-2-methylphenyl]carbamic acid is sourced from PubChem (CID 90811123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).