N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide

C20H27N7O3 — CID 19533015

IUPACN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCCN(CC)CCn1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(C)n2)nc2ccccc21
InChIInChI=1S/C20H27N7O3/c1-5-24(6-2)11-12-25-17-10-8-7-9-16(17)21-20(25)22-19(28)15(4)26-13-18(27(29)30)14(3)23-26/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,21,22,28)
InChIKeyHGKWRHZJDUDFPO-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.99
Rot. Bonds9

About N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide

N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19533015) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19533015
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC NameN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCCN(CC)CCn1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(C)n2)nc2ccccc21
InChIInChI=1S/C20H27N7O3/c1-5-24(6-2)11-12-25-17-10-8-7-9-16(17)21-20(25)22-19(28)15(4)26-13-18(27(29)30)14(3)23-26/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,21,22,28)
InChIKeyHGKWRHZJDUDFPO-UHFFFAOYSA-N
XLogP2.99
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-methylbenzimidazol-2-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533055
2-chloro-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide
CID 6611163
2-(4-bromopyrazol-1-yl)-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]butanamide
CID 19549724
2-[4-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502887
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-ethylpyrazole-4-carboxamide
CID 19280963
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 56556521
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 19475551
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19510904
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393506
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265700
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280672

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19533015) is N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is CCN(CC)CCn1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(C)n2)nc2ccccc21.
What is the InChIKey of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is HGKWRHZJDUDFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-5-24(6-2)11-12-25-17-10-8-7-9-16(17)21-20(25)22-19(28)15(4)26-13-18(27(29)30)14(3)23-26/h7-10,13,15H,5-6,11-12H2,1-4H3,(H,21,22,28).
What are the key properties of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 413.48 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19533015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).