N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide

C31H35ClN4O2 — CID 11699383

IUPACN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CCCN)[C@@H](c2nc(-c3cccc(Cl)c3)cn2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H35ClN4O2/c1-22(2)29(36(18-8-17-33)31(37)24-13-15-27(38-3)16-14-24)30-34-28(25-11-7-12-26(32)19-25)21-35(30)20-23-9-5-4-6-10-23/h4-7,9-16,19,21-22,29H,8,17-18,20,33H2,1-3H3/t29-/m1/s1
InChIKeyRABALVGUMMYEPA-GDLZYMKVSA-N
MW531.10 g/mol
LogP6.45
Rot. Bonds11

About N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide

N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide (PubChem CID 11699383) has the molecular formula C31H35ClN4O2 and a molecular weight of 531.10 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide
PubChem CID11699383
Molecular FormulaC31H35ClN4O2
Molecular Weight531.10 g/mol
Exact Mass530.24
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CCCN)[C@@H](c2nc(-c3cccc(Cl)c3)cn2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H35ClN4O2/c1-22(2)29(36(18-8-17-33)31(37)24-13-15-27(38-3)16-14-24)30-34-28(25-11-7-12-26(32)19-25)21-35(30)20-23-9-5-4-6-10-23/h4-7,9-16,19,21-22,29H,8,17-18,20,33H2,1-3H3/t29-/m1/s1
InChIKeyRABALVGUMMYEPA-GDLZYMKVSA-N
XLogP6.45
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-[1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]benzamide
CID 73024551
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
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-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]formamide
CID 143161000
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-[(1R)-1-[1-benzyl-4-[2-(trifluoromethyl)phenyl]imidazol-2-yl]-2-methylpropyl]benzamide
CID 11519431
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-benzyl-4-phenylimidazol-2-yl)-phenylmethyl]-4-methylbenzamide
CID 68813106
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide (CID 11699383) is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide is COc1ccc(C(=O)N(CCCN)[C@@H](c2nc(-c3cccc(Cl)c3)cn2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide?
The InChIKey is RABALVGUMMYEPA-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35ClN4O2/c1-22(2)29(36(18-8-17-33)31(37)24-13-15-27(38-3)16-14-24)30-34-28(25-11-7-12-26(32)19-25)21-35(30)20-23-9-5-4-6-10-23/h4-7,9-16,19,21-22,29H,8,17-18,20,33H2,1-3H3/t29-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide?
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide has a molecular weight of 531.10 g/mol, XLogP of 6.45, 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-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 11699383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).