N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine

C17H17N3O3 — CID 82562813

IUPACN-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
SMILESCOc1ccc(C(C)Nc2nc3cc4c(cc3[nH]2)OCO4)cc1
InChIInChI=1S/C17H17N3O3/c1-10(11-3-5-12(21-2)6-4-11)18-17-19-13-7-15-16(23-9-22-15)8-14(13)20-17/h3-8,10H,9H2,1-2H3,(H2,18,19,20)
InChIKeyBSFSSCNNGYIXAT-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.47
Rot. Bonds4

About N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine

N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine (PubChem CID 82562813) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
PubChem CID82562813
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
SMILESCOc1ccc(C(C)Nc2nc3cc4c(cc3[nH]2)OCO4)cc1
InChIInChI=1S/C17H17N3O3/c1-10(11-3-5-12(21-2)6-4-11)18-17-19-13-7-15-16(23-9-22-15)8-14(13)20-17/h3-8,10H,9H2,1-2H3,(H2,18,19,20)
InChIKeyBSFSSCNNGYIXAT-UHFFFAOYSA-N
XLogP3.47
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[1-(4-methoxyphenyl)ethyl]-1H-benzimidazol-2-amine
CID 82562713
N-cyclopropyl-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562780
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylamino)propanoic acid
CID 82562894
4-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136780123
6-(1,3-benzodioxol-5-yl)-2-[1-(4-methoxyphenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53332511
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
4-(methoxymethyl)-2-[1-(4-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136780116
N-(3,5-dichlorophenyl)-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562767
6-methyl-N-(1-phenylethyl)-1H-benzimidazol-2-amine
CID 45017469
2-[1-(4-methoxyphenyl)ethylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136780121
N-(3-chloro-2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562752
2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline
CID 70425313

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine (CID 82562813) is N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine is COc1ccc(C(C)Nc2nc3cc4c(cc3[nH]2)OCO4)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
The InChIKey is BSFSSCNNGYIXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-10(11-3-5-12(21-2)6-4-11)18-17-19-13-7-15-16(23-9-22-15)8-14(13)20-17/h3-8,10H,9H2,1-2H3,(H2,18,19,20).
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine has a molecular weight of 311.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine is sourced from PubChem (CID 82562813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).