5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide

C29H41N5O4 — CID 178134637

IUPAC5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide
SMILESCCN(CC)CCn1c(Cc2ccc(OCC(C)(C)CC(C)(C)C(N)=O)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H41N5O4/c1-7-32(8-2)15-16-33-25-14-11-22(34(36)37)18-24(25)31-26(33)17-21-9-12-23(13-10-21)38-20-28(3,4)19-29(5,6)27(30)35/h9-14,18H,7-8,15-17,19-20H2,1-6H3,(H2,30,35)
InChIKeyMGVRGCFRNZMJSM-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.18
Rot. Bonds14

About 5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide

5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide (PubChem CID 178134637) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is 5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide.

Molecular Properties

Compound Name5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide
PubChem CID178134637
Molecular FormulaC29H41N5O4
Molecular Weight523.68 g/mol
Exact Mass523.32
IUPAC Name5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide
SMILESCCN(CC)CCn1c(Cc2ccc(OCC(C)(C)CC(C)(C)C(N)=O)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H41N5O4/c1-7-32(8-2)15-16-33-25-14-11-22(34(36)37)18-24(25)31-26(33)17-21-9-12-23(13-10-21)38-20-28(3,4)19-29(5,6)27(30)35/h9-14,18H,7-8,15-17,19-20H2,1-6H3,(H2,30,35)
InChIKeyMGVRGCFRNZMJSM-UHFFFAOYSA-N
XLogP5.18
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 11953608
5-[ethyl-[2-[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]ethyl]amino]pentanamide
CID 178134631
N,N-diethyl-2-[2-[(4-fluorophenyl)methyl]-5-nitrobenzimidazol-1-yl]ethanamine
CID 156588967
N-[1-[[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-methylamino]ethyl]-N-methyl-4-oxo-2-sulfanylbutanamide
CID 178134639
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
2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 172871918
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
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
N,N-diethyl-3-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-amine
CID 155544312
methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate
CID 10274791

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide?
The IUPAC name of 5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide (CID 178134637) is 5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide.
What is the SMILES notation for 5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide?
The canonical SMILES for 5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide is CCN(CC)CCn1c(Cc2ccc(OCC(C)(C)CC(C)(C)C(N)=O)cc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide?
The InChIKey is MGVRGCFRNZMJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-7-32(8-2)15-16-33-25-14-11-22(34(36)37)18-24(25)31-26(33)17-21-9-12-23(13-10-21)38-20-28(3,4)19-29(5,6)27(30)35/h9-14,18H,7-8,15-17,19-20H2,1-6H3,(H2,30,35).
What are the key properties of 5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide?
5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide has a molecular weight of 523.68 g/mol, XLogP of 5.18, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[2-(diethylamino)ethyl]-5-nitrobenzimidazol-2-yl]methyl]phenoxy]-2,2,4,4-tetramethylpentanamide is sourced from PubChem (CID 178134637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).