N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide

C40H48N4O3 — CID 66977356

IUPACN-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide
SMILESCCCCC(c1nc2ccc(OCCCN(CC)CC)cc2[nH]1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C40H48N4O3/c1-4-7-19-38(39-41-36-25-24-35(28-37(36)42-39)46-27-14-26-43(5-2)6-3)44(40(45)33-17-12-9-13-18-33)29-31-20-22-34(23-21-31)47-30-32-15-10-8-11-16-32/h8-13,15-18,20-25,28,38H,4-7,14,19,26-27,29-30H2,1-3H3,(H,41,42)
InChIKeyGCDZOCUFLNIGQY-UHFFFAOYSA-N
MW632.85 g/mol
LogP8.83
Rot. Bonds18

About N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide

N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide (PubChem CID 66977356) has the molecular formula C40H48N4O3 and a molecular weight of 632.85 g/mol. Its IUPAC name is N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide
PubChem CID66977356
Molecular FormulaC40H48N4O3
Molecular Weight632.85 g/mol
Exact Mass632.37
IUPAC NameN-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide
SMILESCCCCC(c1nc2ccc(OCCCN(CC)CC)cc2[nH]1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C40H48N4O3/c1-4-7-19-38(39-41-36-25-24-35(28-37(36)42-39)46-27-14-26-43(5-2)6-3)44(40(45)33-17-12-9-13-18-33)29-31-20-22-34(23-21-31)47-30-32-15-10-8-11-16-32/h8-13,15-18,20-25,28,38H,4-7,14,19,26-27,29-30H2,1-3H3,(H,41,42)
InChIKeyGCDZOCUFLNIGQY-UHFFFAOYSA-N
XLogP8.83
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide?
The IUPAC name of N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide (CID 66977356) is N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide?
The canonical SMILES for N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide is CCCCC(c1nc2ccc(OCCCN(CC)CC)cc2[nH]1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccccc1.
What is the InChIKey of N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide?
The InChIKey is GCDZOCUFLNIGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O3/c1-4-7-19-38(39-41-36-25-24-35(28-37(36)42-39)46-27-14-26-43(5-2)6-3)44(40(45)33-17-12-9-13-18-33)29-31-20-22-34(23-21-31)47-30-32-15-10-8-11-16-32/h8-13,15-18,20-25,28,38H,4-7,14,19,26-27,29-30H2,1-3H3,(H,41,42).
What are the key properties of N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide?
N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide has a molecular weight of 632.85 g/mol, XLogP of 8.83, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-N-[(4-phenylmethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 66977356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).