N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide

C21H27ClN2O2S — CID 42777569

IUPACN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide
SMILESCCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)C(C)Cl
InChIInChI=1S/C21H27ClN2O2S/c1-4-16(2)24(21(26)17(3)22)15-20(25)23(14-19-11-8-12-27-19)13-18-9-6-5-7-10-18/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyFEWAAYGVGOAOAF-UHFFFAOYSA-N
MW406.98 g/mol
LogP4.53
Rot. Bonds9

About N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide (PubChem CID 42777569) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide.

Molecular Properties

Compound NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide
PubChem CID42777569
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide
SMILESCCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)C(C)Cl
InChIInChI=1S/C21H27ClN2O2S/c1-4-16(2)24(21(26)17(3)22)15-20(25)23(14-19-11-8-12-27-19)13-18-9-6-5-7-10-18/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyFEWAAYGVGOAOAF-UHFFFAOYSA-N
XLogP4.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[butan-2-yl-(2-methoxyacetyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 42777567
(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide
CID 7271354
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]pentanamide
CID 7288793
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide
CID 4032692
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide
CID 93114134
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium
CID 7439225
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylbutyl)tetradecanamide
CID 3451505
N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4037489
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 4317241
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-propan-2-ylbenzamide
CID 1059599
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 3703675
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
CID 1059581

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide?
The IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide (CID 42777569) is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide.
What is the SMILES notation for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide?
The canonical SMILES for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)C(C)Cl.
What is the InChIKey of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide?
The InChIKey is FEWAAYGVGOAOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S/c1-4-16(2)24(21(26)17(3)22)15-20(25)23(14-19-11-8-12-27-19)13-18-9-6-5-7-10-18/h5-12,16-17H,4,13-15H2,1-3H3.
What are the key properties of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide?
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide has a molecular weight of 406.98 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide is sourced from PubChem (CID 42777569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).