N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide

C28H31BrN4O — CID 11670841

IUPACN-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide
SMILESCC(C)[C@H](c1nc2ccccc2n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H31BrN4O/c1-20(2)26(32(18-8-17-30)28(34)22-13-15-23(29)16-14-22)27-31-24-11-6-7-12-25(24)33(27)19-21-9-4-3-5-10-21/h3-7,9-16,20,26H,8,17-19,30H2,1-2H3/t26-/m1/s1
InChIKeyGJFNLSZGZLUVPY-AREMUKBSSA-N
MW519.49 g/mol
LogP6.04
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide

N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide (PubChem CID 11670841) has the molecular formula C28H31BrN4O and a molecular weight of 519.49 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide
PubChem CID11670841
Molecular FormulaC28H31BrN4O
Molecular Weight519.49 g/mol
Exact Mass518.17
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide
SMILESCC(C)[C@H](c1nc2ccccc2n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H31BrN4O/c1-20(2)26(32(18-8-17-30)28(34)22-13-15-23(29)16-14-22)27-31-24-11-6-7-12-25(24)33(27)19-21-9-4-3-5-10-21/h3-7,9-16,20,26H,8,17-19,30H2,1-2H3/t26-/m1/s1
InChIKeyGJFNLSZGZLUVPY-AREMUKBSSA-N
XLogP6.04
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-N-[1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 68665367
N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide
CID 11662472
N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide
CID 11592103
N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-ethylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 11503978
N-(3-aminopropyl)-N-[1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4,5-dimethylthiophene-2-carboxamide
CID 68665337
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide
CID 11548661
N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 73031789
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide;tetrahydrochloride
CID 54757526
N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methoxybenzamide;N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-3-methylbenzamide;N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 159320861
N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 73010270
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide (CID 11670841) is N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide is CC(C)[C@H](c1nc2ccccc2n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide?
The InChIKey is GJFNLSZGZLUVPY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31BrN4O/c1-20(2)26(32(18-8-17-30)28(34)22-13-15-23(29)16-14-22)27-31-24-11-6-7-12-25(24)33(27)19-21-9-4-3-5-10-21/h3-7,9-16,20,26H,8,17-19,30H2,1-2H3/t26-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide?
N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide has a molecular weight of 519.49 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide is sourced from PubChem (CID 11670841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).