N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine

C23H28N4O2 — CID 67883170

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine
SMILESCn1c(N2CCC(CNCC3COc4ccccc4O3)CC2)nc2ccccc21
InChIInChI=1S/C23H28N4O2/c1-26-20-7-3-2-6-19(20)25-23(26)27-12-10-17(11-13-27)14-24-15-18-16-28-21-8-4-5-9-22(21)29-18/h2-9,17-18,24H,10-16H2,1H3
InChIKeyVCLRWWPBVRNZDR-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.22
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine (PubChem CID 67883170) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine
PubChem CID67883170
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine
SMILESCn1c(N2CCC(CNCC3COc4ccccc4O3)CC2)nc2ccccc21
InChIInChI=1S/C23H28N4O2/c1-26-20-7-3-2-6-19(20)25-23(26)27-12-10-17(11-13-27)14-24-15-18-16-28-21-8-4-5-9-22(21)29-18/h2-9,17-18,24H,10-16H2,1H3
InChIKeyVCLRWWPBVRNZDR-UHFFFAOYSA-N
XLogP3.22
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine
CID 10690393
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-yl)piperidin-4-yl]methanamine
CID 101040199
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111270893
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]methanamine
CID 67883019
2-(2-methoxyphenoxy)-N-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methyl]ethanamine;dihydrochloride
CID 19749602
N-cyclopentyl-2-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]acetamide
CID 171994814
1-(1,3-benzoxazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 16594880
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
CID 10666853
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-[(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]methanamine;dihydrochloride
CID 67883293
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
1-(1-ethylpiperidin-4-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
CID 63378932

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine (CID 67883170) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine is Cn1c(N2CCC(CNCC3COc4ccccc4O3)CC2)nc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine?
The InChIKey is VCLRWWPBVRNZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-26-20-7-3-2-6-19(20)25-23(26)27-12-10-17(11-13-27)14-24-15-18-16-28-21-8-4-5-9-22(21)29-18/h2-9,17-18,24H,10-16H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine has a molecular weight of 392.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 67883170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).