N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

C16H17N3O3 — CID 113081515

IUPACN-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nc2c([nH]1)CCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O3/c20-16(10-5-6-13-14(7-10)22-9-21-13)17-8-15-18-11-3-1-2-4-12(11)19-15/h5-7H,1-4,8-9H2,(H,17,20)(H,18,19)
InChIKeyRBHRLXUYTBXWHL-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.95
Rot. Bonds3

About N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 113081515) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID113081515
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC NameN-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nc2c([nH]1)CCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O3/c20-16(10-5-6-13-14(7-10)22-9-21-13)17-8-15-18-11-3-1-2-4-12(11)19-15/h5-7H,1-4,8-9H2,(H,17,20)(H,18,19)
InChIKeyRBHRLXUYTBXWHL-UHFFFAOYSA-N
XLogP1.95
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91819404
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91947982
N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 113081769
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)propanamide
CID 113081462
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110660300
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
5-methyl-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide
CID 146104021
N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1H-benzo[f]chromene-2-carboxamide
CID 166362314

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 113081515) is N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is O=C(NCc1nc2c([nH]1)CCCC2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is RBHRLXUYTBXWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-16(10-5-6-13-14(7-10)22-9-21-13)17-8-15-18-11-3-1-2-4-12(11)19-15/h5-7H,1-4,8-9H2,(H,17,20)(H,18,19).
What are the key properties of N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 299.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113081515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).