N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide

C22H28N2O3 — CID 110427605

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide
SMILESCc1ccccc1CCCC(=O)NCC(c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C22H28N2O3/c1-16-7-4-5-8-17(16)9-6-10-22(25)23-14-19(24(2)3)18-11-12-20-21(13-18)27-15-26-20/h4-5,7-8,11-13,19H,6,9-10,14-15H2,1-3H3,(H,23,25)
InChIKeyLFTQJTIWVYFLTN-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.47
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide

N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide (PubChem CID 110427605) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide
PubChem CID110427605
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide
SMILESCc1ccccc1CCCC(=O)NCC(c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C22H28N2O3/c1-16-7-4-5-8-17(16)9-6-10-22(25)23-14-19(24(2)3)18-11-12-20-21(13-18)27-15-26-20/h4-5,7-8,11-13,19H,6,9-10,14-15H2,1-3H3,(H,23,25)
InChIKeyLFTQJTIWVYFLTN-UHFFFAOYSA-N
XLogP3.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-(2-methylphenyl)butanamide
CID 110606337
3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 42896409
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 42455962
1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea
CID 110306573
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide
CID 46657659
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 42456370
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dichlorobenzamide
CID 110287451
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110626566
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]oxolane-2-carboxamide
CID 110287448
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 51498894

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide (CID 110427605) is N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide is Cc1ccccc1CCCC(=O)NCC(c1ccc2c(c1)OCO2)N(C)C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide?
The InChIKey is LFTQJTIWVYFLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16-7-4-5-8-17(16)9-6-10-22(25)23-14-19(24(2)3)18-11-12-20-21(13-18)27-15-26-20/h4-5,7-8,11-13,19H,6,9-10,14-15H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide?
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide has a molecular weight of 368.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2-methylphenyl)butanamide is sourced from PubChem (CID 110427605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).