N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

C21H28N4O4 — CID 55717388

IUPACN-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCOCCOc1ncccc1CNC(=O)C(NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C21H28N4O4/c1-15(2)18(25-21(27)24-17-9-5-4-6-10-17)19(26)23-14-16-8-7-11-22-20(16)29-13-12-28-3/h4-11,15,18H,12-14H2,1-3H3,(H,23,26)(H2,24,25,27)
InChIKeyJKCZWKJDWIPVMU-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.57
Rot. Bonds10

About N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 55717388) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound NameN-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID55717388
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCOCCOc1ncccc1CNC(=O)C(NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C21H28N4O4/c1-15(2)18(25-21(27)24-17-9-5-4-6-10-17)19(26)23-14-16-8-7-11-22-20(16)29-13-12-28-3/h4-11,15,18H,12-14H2,1-3H3,(H,23,26)(H2,24,25,27)
InChIKeyJKCZWKJDWIPVMU-UHFFFAOYSA-N
XLogP2.57
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 46643344
(2R)-N-[(2-fluorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 26002082
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide
CID 9107572
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981710
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180252
2-fluoro-N-[1-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55692739
3-[(2-methoxy-3-pyridinyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114898125
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 32674812
2-acetamido-N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]-3-methylbutanamide
CID 45223637

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 55717388) is N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is COCCOc1ncccc1CNC(=O)C(NC(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is JKCZWKJDWIPVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-15(2)18(25-21(27)24-17-9-5-4-6-10-17)19(26)23-14-16-8-7-11-22-20(16)29-13-12-28-3/h4-11,15,18H,12-14H2,1-3H3,(H,23,26)(H2,24,25,27).
What are the key properties of N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 400.48 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 55717388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).