N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide

C28H38N6O5S — CID 178134639

IUPACN-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide
SMILESCCN(CC)CCn1c(Cc2ccc(ON(C)C(C)N(C)C(=O)C(S)CC=O)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C28H38N6O5S/c1-6-32(7-2)15-16-33-25-13-10-22(34(37)38)19-24(25)29-27(33)18-21-8-11-23(12-9-21)39-31(5)20(3)30(4)28(36)26(40)14-17-35/h8-13,17,19-20,26,40H,6-7,14-16,18H2,1-5H3
InChIKeyBBMNBPRULKBYLN-UHFFFAOYSA-N
MW570.72 g/mol
LogP3.79
Rot. Bonds15

About N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide

N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide (PubChem CID 178134639) has the molecular formula C28H38N6O5S and a molecular weight of 570.72 g/mol. Its IUPAC name is N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide
PubChem CID178134639
Molecular FormulaC28H38N6O5S
Molecular Weight570.72 g/mol
Exact Mass570.26
IUPAC NameN-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide
SMILESCCN(CC)CCn1c(Cc2ccc(ON(C)C(C)N(C)C(=O)C(S)CC=O)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C28H38N6O5S/c1-6-32(7-2)15-16-33-25-13-10-22(34(37)38)19-24(25)29-27(33)18-21-8-11-23(12-9-21)39-31(5)20(3)30(4)28(36)26(40)14-17-35/h8-13,17,19-20,26,40H,6-7,14-16,18H2,1-5H3
InChIKeyBBMNBPRULKBYLN-UHFFFAOYSA-N
XLogP3.79
TPSA114.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 11953608
N,N-diethyl-2-[2-[(4-fluorophenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
CID 156588967
5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide
CID 178134631
5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide
CID 178134637
N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
CID 15327525
N,N-diethyl-2-[5-nitro-2-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanamine;hydrochloride
CID 91798929
N-ethyl-2-[2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-nitrobenzimidazol-1-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172872060
1-[4-[[5-chloro-1-[2-(diethylamino)ethyl]benzimidazol-2-yl]methyl]phenyl]ethanone
CID 159419919
N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride
CID 29791
2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 172871918
N,N-diethyl-3-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-amine
CID 155544312
N,N-diethyl-2-(3-methyl-6-nitrocarbazol-9-yl)ethanamine
CID 58544932

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide?
The IUPAC name of N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide (CID 178134639) is N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide.
What is the SMILES notation for N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide?
The canonical SMILES for N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide is CCN(CC)CCn1c(Cc2ccc(ON(C)C(C)N(C)C(=O)C(S)CC=O)cc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide?
The InChIKey is BBMNBPRULKBYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O5S/c1-6-32(7-2)15-16-33-25-13-10-22(34(37)38)19-24(25)29-27(33)18-21-8-11-23(12-9-21)39-31(5)20(3)30(4)28(36)26(40)14-17-35/h8-13,17,19-20,26,40H,6-7,14-16,18H2,1-5H3.
What are the key properties of N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide?
N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide has a molecular weight of 570.72 g/mol, XLogP of 3.79, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide is sourced from PubChem (CID 178134639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).