3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide

C30H36ClFN6O3 — CID 174450934

IUPAC3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide
SMILESCN(C)CCCN(C)c1ccc(N)c(C(=O)Nc2cc(C(=O)Nc3cc(F)cc(C4CNCCO4)c3)ccc2Cl)c1
InChIInChI=1S/C30H36ClFN6O3/c1-37(2)10-4-11-38(3)23-6-8-26(33)24(17-23)30(40)36-27-15-19(5-7-25(27)31)29(39)35-22-14-20(13-21(32)16-22)28-18-34-9-12-41-28/h5-8,13-17,28,34H,4,9-12,18,33H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyFXWXZRRFWODIFQ-UHFFFAOYSA-N
MW583.11 g/mol
LogP4.61
Rot. Bonds10

About 3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide

3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide (PubChem CID 174450934) has the molecular formula C30H36ClFN6O3 and a molecular weight of 583.11 g/mol. Its IUPAC name is 3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide
PubChem CID174450934
Molecular FormulaC30H36ClFN6O3
Molecular Weight583.11 g/mol
Exact Mass582.25
IUPAC Name3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide
SMILESCN(C)CCCN(C)c1ccc(N)c(C(=O)Nc2cc(C(=O)Nc3cc(F)cc(C4CNCCO4)c3)ccc2Cl)c1
InChIInChI=1S/C30H36ClFN6O3/c1-37(2)10-4-11-38(3)23-6-8-26(33)24(17-23)30(40)36-27-15-19(5-7-25(27)31)29(39)35-22-14-20(13-21(32)16-22)28-18-34-9-12-41-28/h5-8,13-17,28,34H,4,9-12,18,33H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyFXWXZRRFWODIFQ-UHFFFAOYSA-N
XLogP4.61
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.11
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)-3-[[5-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoyl]amino]benzamide
CID 54127862
3-[[2-amino-5-(4-methylpiperazin-1-yl)benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide
CID 22238162
2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
CID 174436777
N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 22238157
4-chloro-3-[3-[3-(dimethylamino)propyl-methylamino]-2-nitroanilino]-N-(3-fluoro-5-morpholin-4-ylphenyl)benzamide
CID 70199393
4-chloro-2-fluoro-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide;4-chloro-2-fluoro-N-[4-[(2R)-morpholin-2-yl]phenyl]benzamide
CID 159688298
3-amino-4-chloro-N-(2-chloro-5-fluorophenyl)benzamide
CID 107526592
4-chloro-2-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide
CID 130184022
3-[(2-bromo-5-fluorobenzoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 38956193
6-chloro-N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]pyridine-3-carboxamide
CID 71498835
N-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 71086815
N-(2,6-dichlorophenyl)-4-[(2S)-morpholin-2-yl]benzamide
CID 129387149

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide?
The IUPAC name of 3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide (CID 174450934) is 3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide.
What is the SMILES notation for 3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide?
The canonical SMILES for 3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide is CN(C)CCCN(C)c1ccc(N)c(C(=O)Nc2cc(C(=O)Nc3cc(F)cc(C4CNCCO4)c3)ccc2Cl)c1.
What is the InChIKey of 3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide?
The InChIKey is FXWXZRRFWODIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN6O3/c1-37(2)10-4-11-38(3)23-6-8-26(33)24(17-23)30(40)36-27-15-19(5-7-25(27)31)29(39)35-22-14-20(13-21(32)16-22)28-18-34-9-12-41-28/h5-8,13-17,28,34H,4,9-12,18,33H2,1-3H3,(H,35,39)(H,36,40).
What are the key properties of 3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide?
3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide has a molecular weight of 583.11 g/mol, XLogP of 4.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-chloro-N-(3-fluoro-5-morpholin-2-ylphenyl)benzamide is sourced from PubChem (CID 174450934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).