N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19N3O3 — CID 43070906

IUPACN-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C20H19N3O3/c1-14-19(26-18-8-3-2-7-17(18)25-14)20(24)22-16-6-4-5-15(11-16)12-23-10-9-21-13-23/h2-11,13-14,19H,12H2,1H3,(H,22,24)
InChIKeyHZRMMCMWHIIYID-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.10
Rot. Bonds4

About N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43070906) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID43070906
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C20H19N3O3/c1-14-19(26-18-8-3-2-7-17(18)25-14)20(24)22-16-6-4-5-15(11-16)12-23-10-9-21-13-23/h2-11,13-14,19H,12H2,1H3,(H,22,24)
InChIKeyHZRMMCMWHIIYID-UHFFFAOYSA-N
XLogP3.10
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240871
(2R,3S)-N-(3-imidazol-1-ylpropyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94182707
(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55674063
2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 63679875
N-[3-(imidazol-1-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982569
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]propanamide
CID 43696854
4-amino-N-[3-(imidazol-1-ylmethyl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79208915
N-(4-ethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18142469
N-[3-(imidazol-1-ylmethyl)phenyl]-2-phenylmethoxypropanamide
CID 47028953
N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287273
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]-2-methylbutanamide
CID 79797789

Frequently Asked Questions

What is the IUPAC name of N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43070906) is N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)Nc1cccc(Cn2ccnc2)c1.
What is the InChIKey of N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HZRMMCMWHIIYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-19(26-18-8-3-2-7-17(18)25-14)20(24)22-16-6-4-5-15(11-16)12-23-10-9-21-13-23/h2-11,13-14,19H,12H2,1H3,(H,22,24).
What are the key properties of N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43070906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).