ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate

C31H45N9O4 — CID 44598562

IUPACethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\CCCN(C)C)Nc1ccc2cc3ccc(N/C(=N/CCCN(C)C)NC(=O)OCC)cc3nc2c1
InChIInChI=1S/C31H45N9O4/c1-7-43-30(41)37-28(32-15-9-17-39(3)4)34-24-13-11-22-19-23-12-14-25(21-27(23)36-26(22)20-24)35-29(38-31(42)44-8-2)33-16-10-18-40(5)6/h11-14,19-21H,7-10,15-18H2,1-6H3,(H2,32,34,37,41)(H2,33,35,38,42)
InChIKeyWEKGHTDSWLEVSV-UHFFFAOYSA-N
MW607.76 g/mol
LogP4.32
Rot. Bonds12

About ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate

ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate (PubChem CID 44598562) has the molecular formula C31H45N9O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate
PubChem CID44598562
Molecular FormulaC31H45N9O4
Molecular Weight607.76 g/mol
Exact Mass607.36
IUPAC Nameethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\CCCN(C)C)Nc1ccc2cc3ccc(N/C(=N/CCCN(C)C)NC(=O)OCC)cc3nc2c1
InChIInChI=1S/C31H45N9O4/c1-7-43-30(41)37-28(32-15-9-17-39(3)4)34-24-13-11-22-19-23-12-14-25(21-27(23)36-26(22)20-24)35-29(38-31(42)44-8-2)33-16-10-18-40(5)6/h11-14,19-21H,7-10,15-18H2,1-6H3,(H2,32,34,37,41)(H2,33,35,38,42)
InChIKeyWEKGHTDSWLEVSV-UHFFFAOYSA-N
XLogP4.32
TPSA144.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamate
CID 49850673
tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]acridin-3-yl]carbamate
CID 18452886
methyl N-[6-(methoxycarbonylamino)acridin-3-yl]carbamate
CID 15252802
1-[3-(Dimethylamino)phenyl]-3-(2-methylquinolin-4-yl)urea
CID 22745152
3-Diethylamino-N-[6-(3-diethylamino-propionylamino)-acridin-3-yl]-propionamide
CID 44461088
3-Dimethylamino-N-[6-(3-dimethylamino-propionylamino)-acridin-3-yl]-propionamide
CID 44461129
1-hexyl-2-[[6-[(1-hexyl-5-oxo-4H-imidazol-2-yl)amino]acridin-3-yl]amino]-4H-imidazol-5-one;hydrochloride
CID 53320850
2-[[6-[(5-oxo-1-pentyl-4H-imidazol-2-yl)amino]acridin-3-yl]amino]-1-pentyl-4H-imidazol-5-one;hydrochloride
CID 53322185
3-methyl-5-N,5-N-dipropyl-2-N-(2,4,6-trimethylphenyl)quinoline-2,5-diamine
CID 70688432
1-Hexyl-3-[6-(hexylcarbamoylamino)acridin-3-yl]urea;hydrochloride
CID 25113760
1-Ethyl-3-[6-(ethylcarbamoylamino)acridin-3-yl]urea;hydrochloride
CID 44567436
1',6-Diyl)-3',3''-dipropyl-diurea
CID 44567448

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate?
The IUPAC name of ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate (CID 44598562) is ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate is CCOC(=O)N/C(=N\CCCN(C)C)Nc1ccc2cc3ccc(N/C(=N/CCCN(C)C)NC(=O)OCC)cc3nc2c1.
What is the InChIKey of ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate?
The InChIKey is WEKGHTDSWLEVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N9O4/c1-7-43-30(41)37-28(32-15-9-17-39(3)4)34-24-13-11-22-19-23-12-14-25(21-27(23)36-26(22)20-24)35-29(38-31(42)44-8-2)33-16-10-18-40(5)6/h11-14,19-21H,7-10,15-18H2,1-6H3,(H2,32,34,37,41)(H2,33,35,38,42).
What are the key properties of ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate?
ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate has a molecular weight of 607.76 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate is sourced from PubChem (CID 44598562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).