N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide

C31H36N4O2 — CID 73024551

IUPACN-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide
SMILESCOc1cccc(-c2cn(Cc3ccccc3)c(C(C(C)C)N(CCCN)C(=O)c3ccccc3)n2)c1
InChIInChI=1S/C31H36N4O2/c1-23(2)29(35(19-11-18-32)31(36)25-14-8-5-9-15-25)30-33-28(26-16-10-17-27(20-26)37-3)22-34(30)21-24-12-6-4-7-13-24/h4-10,12-17,20,22-23,29H,11,18-19,21,32H2,1-3H3
InChIKeyRMTKBOQTWJLYKZ-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.80
Rot. Bonds11

About N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide

N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide (PubChem CID 73024551) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide
PubChem CID73024551
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC NameN-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide
SMILESCOc1cccc(-c2cn(Cc3ccccc3)c(C(C(C)C)N(CCCN)C(=O)c3ccccc3)n2)c1
InChIInChI=1S/C31H36N4O2/c1-23(2)29(35(19-11-18-32)31(36)25-14-8-5-9-15-25)30-33-28(26-16-10-17-27(20-26)37-3)22-34(30)21-24-12-6-4-7-13-24/h4-10,12-17,20,22-23,29H,11,18-19,21,32H2,1-3H3
InChIKeyRMTKBOQTWJLYKZ-UHFFFAOYSA-N
XLogP5.80
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide
CID 11699383
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-2,4-difluorobenzamide
CID 11713506
N-(2-aminoethyl)-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 11554522
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-[2-(trifluoromethyl)phenyl]imidazol-2-yl]-2-methylpropyl]benzamide
CID 11519431
morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate
CID 67403434
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-2-morpholin-4-ylacetamide
CID 76616028
N-(3-aminopropyl)-N-[(1-benzyl-4-phenylimidazol-2-yl)-phenylmethyl]-4-methylbenzamide
CID 68813106
N'-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-N'-[(4-chlorophenyl)methoxy]propane-1,3-diamine
CID 89142246
N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide
CID 42640757
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methoxy-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methoxybenzamide
CID 42640756
N-(3-aminopropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
CID 73232700
N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylbenzamide
CID 11541111

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide (CID 73024551) is N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide is COc1cccc(-c2cn(Cc3ccccc3)c(C(C(C)C)N(CCCN)C(=O)c3ccccc3)n2)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide?
The InChIKey is RMTKBOQTWJLYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-23(2)29(35(19-11-18-32)31(36)25-14-8-5-9-15-25)30-33-28(26-16-10-17-27(20-26)37-3)22-34(30)21-24-12-6-4-7-13-24/h4-10,12-17,20,22-23,29H,11,18-19,21,32H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide?
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide has a molecular weight of 496.66 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 73024551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).