N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane

C41H62N4O3 — CID 142805826

IUPACN-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane
SMILESCC.CC.CCCCn1c(-c2ccc(NC(=O)C(C)(C)C)c(OCCc3ccccc3)c2)nc2ccc(OCCCN(CC)CC)cc21
InChIInChI=1S/C37H50N4O3.2C2H6/c1-7-10-23-41-33-27-30(43-24-14-22-40(8-2)9-3)18-20-31(33)38-35(41)29-17-19-32(39-36(42)37(4,5)6)34(26-29)44-25-21-28-15-12-11-13-16-28;2*1-2/h11-13,15-20,26-27H,7-10,14,21-25H2,1-6H3,(H,39,42);2*1-2H3
InChIKeyRZXZFKLGCWKHDV-UHFFFAOYSA-N
MW658.97 g/mol
LogP10.27
Rot. Bonds16

About N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane

N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane (PubChem CID 142805826) has the molecular formula C41H62N4O3 and a molecular weight of 658.97 g/mol. Its IUPAC name is N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane.

Molecular Properties

Compound NameN-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane
PubChem CID142805826
Molecular FormulaC41H62N4O3
Molecular Weight658.97 g/mol
Exact Mass658.48
IUPAC NameN-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane
SMILESCC.CC.CCCCn1c(-c2ccc(NC(=O)C(C)(C)C)c(OCCc3ccccc3)c2)nc2ccc(OCCCN(CC)CC)cc21
InChIInChI=1S/C37H50N4O3.2C2H6/c1-7-10-23-41-33-27-30(43-24-14-22-40(8-2)9-3)18-20-31(33)38-35(41)29-17-19-32(39-36(42)37(4,5)6)34(26-29)44-25-21-28-15-12-11-13-16-28;2*1-2/h11-13,15-20,26-27H,7-10,14,21-25H2,1-6H3,(H,39,42);2*1-2H3
InChIKeyRZXZFKLGCWKHDV-UHFFFAOYSA-N
XLogP10.27
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031
3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699099
3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699007
3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 141074176
3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 59699216
tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate
CID 10282752
3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 91179241
(Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine
CID 67108176
tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 10122707
methyl 6-(3-methyl-2-phenylbenzimidazol-5-yl)oxyhexanoate;methyl 6-(2-phenyl-3-propylbenzimidazol-5-yl)oxyhexanoate
CID 158789257
3-[3-butyl-2-[4-[(3Z,5E)-5-tert-butylhepta-3,5-dien-2-yl]oxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine;ethane
CID 142805575
N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide
CID 90670656

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane?
The IUPAC name of N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane (CID 142805826) is N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane.
What is the SMILES notation for N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane?
The canonical SMILES for N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane is CC.CC.CCCCn1c(-c2ccc(NC(=O)C(C)(C)C)c(OCCc3ccccc3)c2)nc2ccc(OCCCN(CC)CC)cc21.
What is the InChIKey of N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane?
The InChIKey is RZXZFKLGCWKHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O3.2C2H6/c1-7-10-23-41-33-27-30(43-24-14-22-40(8-2)9-3)18-20-31(33)38-35(41)29-17-19-32(39-36(42)37(4,5)6)34(26-29)44-25-21-28-15-12-11-13-16-28;2*1-2/h11-13,15-20,26-27H,7-10,14,21-25H2,1-6H3,(H,39,42);2*1-2H3.
What are the key properties of N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane?
N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane has a molecular weight of 658.97 g/mol, XLogP of 10.27, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane is sourced from PubChem (CID 142805826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).