N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide

C33H41ClN4O — CID 73007986

IUPACN-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide
SMILESCCN(CC)CCCN(C(=O)c1ccc(C)cc1)C(c1nc2cc(Cl)ccc2n1Cc1ccccc1)C(C)C
InChIInChI=1S/C33H41ClN4O/c1-6-36(7-2)20-11-21-37(33(39)27-16-14-25(5)15-17-27)31(24(3)4)32-35-29-22-28(34)18-19-30(29)38(32)23-26-12-9-8-10-13-26/h8-10,12-19,22,24,31H,6-7,11,20-21,23H2,1-5H3
InChIKeyMGYBJCLYQKOJJM-UHFFFAOYSA-N
MW545.17 g/mol
LogP7.62
Rot. Bonds12

About N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide

N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide (PubChem CID 73007986) has the molecular formula C33H41ClN4O and a molecular weight of 545.17 g/mol. Its IUPAC name is N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide
PubChem CID73007986
Molecular FormulaC33H41ClN4O
Molecular Weight545.17 g/mol
Exact Mass544.30
IUPAC NameN-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide
SMILESCCN(CC)CCCN(C(=O)c1ccc(C)cc1)C(c1nc2cc(Cl)ccc2n1Cc1ccccc1)C(C)C
InChIInChI=1S/C33H41ClN4O/c1-6-36(7-2)20-11-21-37(33(39)27-16-14-25(5)15-17-27)31(24(3)4)32-35-29-22-28(34)18-19-30(29)38(32)23-26-12-9-8-10-13-26/h8-10,12-19,22,24,31H,6-7,11,20-21,23H2,1-5H3
InChIKeyMGYBJCLYQKOJJM-UHFFFAOYSA-N
XLogP7.62
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.17
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide?
The IUPAC name of N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide (CID 73007986) is N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide?
The canonical SMILES for N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide is CCN(CC)CCCN(C(=O)c1ccc(C)cc1)C(c1nc2cc(Cl)ccc2n1Cc1ccccc1)C(C)C.
What is the InChIKey of N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide?
The InChIKey is MGYBJCLYQKOJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN4O/c1-6-36(7-2)20-11-21-37(33(39)27-16-14-25(5)15-17-27)31(24(3)4)32-35-29-22-28(34)18-19-30(29)38(32)23-26-12-9-8-10-13-26/h8-10,12-19,22,24,31H,6-7,11,20-21,23H2,1-5H3.
What are the key properties of N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide?
N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide has a molecular weight of 545.17 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)-2-methylpropyl]-N-[3-(diethylamino)propyl]-4-methylbenzamide is sourced from PubChem (CID 73007986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).