N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide

C23H27N3O3 — CID 177268833

IUPACN-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide
SMILESCc1ccc(N2CC(N(C)C)C2)cc1C(=O)NC1(c2cccc3c2OCO3)CC1
InChIInChI=1S/C23H27N3O3/c1-15-7-8-16(26-12-17(13-26)25(2)3)11-18(15)22(27)24-23(9-10-23)19-5-4-6-20-21(19)29-14-28-20/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,24,27)
InChIKeyJEADWHGQSUYLGI-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.89
Rot. Bonds5

About N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide

N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide (PubChem CID 177268833) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide
PubChem CID177268833
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide
SMILESCc1ccc(N2CC(N(C)C)C2)cc1C(=O)NC1(c2cccc3c2OCO3)CC1
InChIInChI=1S/C23H27N3O3/c1-15-7-8-16(26-12-17(13-26)25(2)3)11-18(15)22(27)24-23(9-10-23)19-5-4-6-20-21(19)29-14-28-20/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,24,27)
InChIKeyJEADWHGQSUYLGI-UHFFFAOYSA-N
XLogP2.89
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide (CID 177268833) is N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide is Cc1ccc(N2CC(N(C)C)C2)cc1C(=O)NC1(c2cccc3c2OCO3)CC1.
What is the InChIKey of N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide?
The InChIKey is JEADWHGQSUYLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15-7-8-16(26-12-17(13-26)25(2)3)11-18(15)22(27)24-23(9-10-23)19-5-4-6-20-21(19)29-14-28-20/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,24,27).
What are the key properties of N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide?
N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide has a molecular weight of 393.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide is sourced from PubChem (CID 177268833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).