N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide

C29H33BrN4O — CID 54763606

IUPACN-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide
SMILESCCC(c1nc2ccccc2n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C29H33BrN4O/c1-4-26(33(20-10-19-32(2)3)29(35)23-15-17-24(30)18-16-23)28-31-25-13-8-9-14-27(25)34(28)21-22-11-6-5-7-12-22/h5-9,11-18,26H,4,10,19-21H2,1-3H3
InChIKeyVKZGMMBKGXVSPD-UHFFFAOYSA-N
MW533.51 g/mol
LogP6.39
Rot. Bonds10

About N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide

N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 54763606) has the molecular formula C29H33BrN4O and a molecular weight of 533.51 g/mol. Its IUPAC name is N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound NameN-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide
PubChem CID54763606
Molecular FormulaC29H33BrN4O
Molecular Weight533.51 g/mol
Exact Mass532.18
IUPAC NameN-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide
SMILESCCC(c1nc2ccccc2n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C29H33BrN4O/c1-4-26(33(20-10-19-32(2)3)29(35)23-15-17-24(30)18-16-23)28-31-25-13-8-9-14-27(25)34(28)21-22-11-6-5-7-12-22/h5-9,11-18,26H,4,10,19-21H2,1-3H3
InChIKeyVKZGMMBKGXVSPD-UHFFFAOYSA-N
XLogP6.39
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide (CID 54763606) is N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide is CCC(c1nc2ccccc2n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is VKZGMMBKGXVSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN4O/c1-4-26(33(20-10-19-32(2)3)29(35)23-15-17-24(30)18-16-23)28-31-25-13-8-9-14-27(25)34(28)21-22-11-6-5-7-12-22/h5-9,11-18,26H,4,10,19-21H2,1-3H3.
What are the key properties of N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide?
N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 533.51 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzylbenzimidazol-2-yl)propyl]-4-bromo-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 54763606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).