1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide

C36H47N7O6 — CID 122202498

IUPAC1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(=O)NCCCN(CC)CC)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C36H47N7O6/c1-5-41(6-2)21-9-19-37-33(44)26-11-15-30(16-12-26)39-35(46)28-23-29(25-32(24-28)43(48)49)36(47)40-31-17-13-27(14-18-31)34(45)38-20-10-22-42(7-3)8-4/h11-18,23-25H,5-10,19-22H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47)
InChIKeyIWUIYENLVQUSPG-UHFFFAOYSA-N
MW673.82 g/mol
LogP5.02
Rot. Bonds19

About 1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide

1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide (PubChem CID 122202498) has the molecular formula C36H47N7O6 and a molecular weight of 673.82 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide
PubChem CID122202498
Molecular FormulaC36H47N7O6
Molecular Weight673.82 g/mol
Exact Mass673.36
IUPAC Name1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(=O)NCCCN(CC)CC)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C36H47N7O6/c1-5-41(6-2)21-9-19-37-33(44)26-11-15-30(16-12-26)39-35(46)28-23-29(25-32(24-28)43(48)49)36(47)40-31-17-13-27(14-18-31)34(45)38-20-10-22-42(7-3)8-4/h11-18,23-25H,5-10,19-22H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47)
InChIKeyIWUIYENLVQUSPG-UHFFFAOYSA-N
XLogP5.02
TPSA166.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231135
N-(3-methoxypropyl)-4-[(4-nitrobenzoyl)amino]benzamide
CID 17204997
4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide
CID 4634092
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[4-[3-(diethylamino)propylcarbamoyl]phenyl]furan-2-carboxamide
CID 17407524
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17201208
N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 121062107

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide (CID 122202498) is 1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide is CCN(CC)CCCNC(=O)c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(=O)NCCCN(CC)CC)cc3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide?
The InChIKey is IWUIYENLVQUSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O6/c1-5-41(6-2)21-9-19-37-33(44)26-11-15-30(16-12-26)39-35(46)28-23-29(25-32(24-28)43(48)49)36(47)40-31-17-13-27(14-18-31)34(45)38-20-10-22-42(7-3)8-4/h11-18,23-25H,5-10,19-22H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47).
What are the key properties of 1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide?
1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide has a molecular weight of 673.82 g/mol, XLogP of 5.02, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide is sourced from PubChem (CID 122202498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).