acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide

C23H30N4O4 — CID 154905016

IUPACacetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
SMILESCC(=O)O.Cc1ccc2nc(CN(C)C(=O)c3ccc(C)c(OCCCN)c3)[nH]c2c1
InChIInChI=1S/C21H26N4O2.C2H4O2/c1-14-5-8-17-18(11-14)24-20(23-17)13-25(3)21(26)16-7-6-15(2)19(12-16)27-10-4-9-22;1-2(3)4/h5-8,11-12H,4,9-10,13,22H2,1-3H3,(H,23,24);1H3,(H,3,4)
InChIKeyLNEHAJYRAHMMKX-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.27
Rot. Bonds7

About acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide

acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide (PubChem CID 154905016) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Nameacetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
PubChem CID154905016
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nameacetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
SMILESCC(=O)O.Cc1ccc2nc(CN(C)C(=O)c3ccc(C)c(OCCCN)c3)[nH]c2c1
InChIInChI=1S/C21H26N4O2.C2H4O2/c1-14-5-8-17-18(11-14)24-20(23-17)13-25(3)21(26)16-7-6-15(2)19(12-16)27-10-4-9-22;1-2(3)4/h5-8,11-12H,4,9-10,13,22H2,1-3H3,(H,23,24);1H3,(H,3,4)
InChIKeyLNEHAJYRAHMMKX-UHFFFAOYSA-N
XLogP3.27
TPSA121.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-N,4-dimethylbenzamide
CID 36516617
N,4,6-trimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 56722109
N,1,4,6-tetramethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2-oxopyridine-3-carboxamide
CID 50974880
N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide
CID 36515647
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
CID 72922696
3-(2,5-dimethylphenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 137294358
3-(2,5-dimethylphenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 63939271
acetic acid;3-(3-aminopropoxy)-N-[2-(dimethylsulfamoyl)ethyl]-4-methylbenzamide
CID 154903818
N-benzyl-N-methyl-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100579292
N-(5-aminopentyl)-3-methoxy-N,4-dimethylbenzamide
CID 107206573
N-ethyl-3-[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]propanamide
CID 91831683
1-[(4-chlorophenyl)methyl]-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]triazole-4-carboxamide
CID 56900034

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide?
The IUPAC name of acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide (CID 154905016) is acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide?
The canonical SMILES for acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide is CC(=O)O.Cc1ccc2nc(CN(C)C(=O)c3ccc(C)c(OCCCN)c3)[nH]c2c1.
What is the InChIKey of acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide?
The InChIKey is LNEHAJYRAHMMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.C2H4O2/c1-14-5-8-17-18(11-14)24-20(23-17)13-25(3)21(26)16-7-6-15(2)19(12-16)27-10-4-9-22;1-2(3)4/h5-8,11-12H,4,9-10,13,22H2,1-3H3,(H,23,24);1H3,(H,3,4).
What are the key properties of acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide?
acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide has a molecular weight of 426.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(3-aminopropoxy)-N,4-dimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 154905016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).