N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide

C14H18ClN3O — CID 61251536

IUPACN-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide
SMILESCC(C)(C)c1nc2ccc(NC(=O)CCCl)cc2[nH]1
InChIInChI=1S/C14H18ClN3O/c1-14(2,3)13-17-10-5-4-9(8-11(10)18-13)16-12(19)6-7-15/h4-5,8H,6-7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyYQLDDQLQROUVFJ-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.43
Rot. Bonds3

About N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide

N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide (PubChem CID 61251536) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide.

Molecular Properties

Compound NameN-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide
PubChem CID61251536
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC NameN-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide
SMILESCC(C)(C)c1nc2ccc(NC(=O)CCCl)cc2[nH]1
InChIInChI=1S/C14H18ClN3O/c1-14(2,3)13-17-10-5-4-9(8-11(10)18-13)16-12(19)6-7-15/h4-5,8H,6-7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyYQLDDQLQROUVFJ-UHFFFAOYSA-N
XLogP3.43
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 43700582
N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-(cyclopropylamino)acetamide
CID 61274236
N-(2-tert-butyl-3H-benzimidazol-5-yl)pyridine-4-carboxamide
CID 53368058
N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-(3-methoxyphenyl)acetamide
CID 39951309
N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-(methylamino)propanamide
CID 62639166
cis-(1R,2S)-N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-methylcyclopropane-1-carboxamide
CID 39693129
N-(2-tert-butyl-3H-benzimidazol-5-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 39693495
3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide
CID 11628600
2-tert-butyl-N-methoxy-3H-benzimidazol-5-amine
CID 155399354
N-(3H-benzimidazol-5-yl)-3-chloropropanamide
CID 110460990
2-tert-butyl-N-(pyridin-4-ylmethyl)-3H-benzimidazol-5-amine
CID 28714219
4-hydroxy-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 79204355

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide?
The IUPAC name of N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide (CID 61251536) is N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide.
What is the SMILES notation for N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide?
The canonical SMILES for N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide is CC(C)(C)c1nc2ccc(NC(=O)CCCl)cc2[nH]1.
What is the InChIKey of N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide?
The InChIKey is YQLDDQLQROUVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-14(2,3)13-17-10-5-4-9(8-11(10)18-13)16-12(19)6-7-15/h4-5,8H,6-7H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide?
N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide has a molecular weight of 279.77 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide is sourced from PubChem (CID 61251536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).