N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C22H31N3O3S — CID 4807652

IUPACN-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCC(c2cccs2)N(C)C)C(C)C)cc1
InChIInChI=1S/C22H31N3O3S/c1-6-28-17-11-9-16(10-12-17)21(26)24-20(15(2)3)22(27)23-14-18(25(4)5)19-8-7-13-29-19/h7-13,15,18,20H,6,14H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyAIOGJFNBFFFSMM-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.32
Rot. Bonds10

About N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 4807652) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID4807652
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCC(c2cccs2)N(C)C)C(C)C)cc1
InChIInChI=1S/C22H31N3O3S/c1-6-28-17-11-9-16(10-12-17)21(26)24-20(15(2)3)22(27)23-14-18(25(4)5)19-8-7-13-29-19/h7-13,15,18,20H,6,14H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyAIOGJFNBFFFSMM-UHFFFAOYSA-N
XLogP3.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 4807652) is N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C(=O)NCC(c2cccs2)N(C)C)C(C)C)cc1.
What is the InChIKey of N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is AIOGJFNBFFFSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-6-28-17-11-9-16(10-12-17)21(26)24-20(15(2)3)22(27)23-14-18(25(4)5)19-8-7-13-29-19/h7-13,15,18,20H,6,14H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 417.58 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 4807652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).