3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide

C37H44N8O6 — CID 58321345

IUPAC3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide
SMILESCCN(CC)CCCN(CCC(=O)Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)CCC(=O)Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C37H44N8O6/c1-3-42(4-2)22-11-23-43(24-20-36(46)40-30-16-18-32(34(26-30)44(48)49)38-28-12-7-5-8-13-28)25-21-37(47)41-31-17-19-33(35(27-31)45(50)51)39-29-14-9-6-10-15-29/h5-10,12-19,26-27,38-39H,3-4,11,20-25H2,1-2H3,(H,40,46)(H,41,47)
InChIKeyGRNALKTXBFSNBJ-UHFFFAOYSA-N
MW696.81 g/mol
LogP7.38
Rot. Bonds20

About 3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide

3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide (PubChem CID 58321345) has the molecular formula C37H44N8O6 and a molecular weight of 696.81 g/mol. Its IUPAC name is 3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide
PubChem CID58321345
Molecular FormulaC37H44N8O6
Molecular Weight696.81 g/mol
Exact Mass696.34
IUPAC Name3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide
SMILESCCN(CC)CCCN(CCC(=O)Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)CCC(=O)Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C37H44N8O6/c1-3-42(4-2)22-11-23-43(24-20-36(46)40-30-16-18-32(34(26-30)44(48)49)38-28-12-7-5-8-13-28)25-21-37(47)41-31-17-19-33(35(27-31)45(50)51)39-29-14-9-6-10-15-29/h5-10,12-19,26-27,38-39H,3-4,11,20-25H2,1-2H3,(H,40,46)(H,41,47)
InChIKeyGRNALKTXBFSNBJ-UHFFFAOYSA-N
XLogP7.38
TPSA175.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-anilino-3-oxopropyl)-ethylamino]-N-phenylpropanamide
CID 171553811
N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide
CID 17233528
2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606278
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
3-(dipropylamino)-N-phenylpropanamide
CID 52579960
4-anilino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78855712
4-anilino-3-nitrobenzoic acid
CID 3824366
N-(4-ethyl-3-nitrophenyl)-5-oxo-5-phenylpentanamide
CID 108796232
3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide
CID 108806818
N-(4-anilinophenyl)-4-(2-nitrophenyl)butanamide
CID 141025082
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-anilino-3-nitrobenzamide
CID 38809102
5-bromo-N-(4-ethyl-3-nitrophenyl)pentanamide
CID 114014780

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide?
The IUPAC name of 3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide (CID 58321345) is 3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide?
The canonical SMILES for 3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide is CCN(CC)CCCN(CCC(=O)Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)CCC(=O)Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide?
The InChIKey is GRNALKTXBFSNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O6/c1-3-42(4-2)22-11-23-43(24-20-36(46)40-30-16-18-32(34(26-30)44(48)49)38-28-12-7-5-8-13-28)25-21-37(47)41-31-17-19-33(35(27-31)45(50)51)39-29-14-9-6-10-15-29/h5-10,12-19,26-27,38-39H,3-4,11,20-25H2,1-2H3,(H,40,46)(H,41,47).
What are the key properties of 3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide?
3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide has a molecular weight of 696.81 g/mol, XLogP of 7.38, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-anilino-3-nitroanilino)-3-oxopropyl]-[3-(diethylamino)propyl]amino]-N-(4-anilino-3-nitrophenyl)propanamide is sourced from PubChem (CID 58321345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).