2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide

C21H27ClN2O3 — CID 93109685

IUPAC2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
SMILESCC[C@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)CCl
InChIInChI=1S/C21H27ClN2O3/c1-3-17(2)24(20(25)14-22)16-21(26)23(15-19-10-7-13-27-19)12-11-18-8-5-4-6-9-18/h4-10,13,17H,3,11-12,14-16H2,1-2H3/t17-/m0/s1
InChIKeyXWEZBOJBLDXXSP-KRWDZBQOSA-N
MW390.91 g/mol
LogP3.72
Rot. Bonds10

About 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide

2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide (PubChem CID 93109685) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
PubChem CID93109685
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
SMILESCC[C@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)CCl
InChIInChI=1S/C21H27ClN2O3/c1-3-17(2)24(20(25)14-22)16-21(26)23(15-19-10-7-13-27-19)12-11-18-8-5-4-6-9-18/h4-10,13,17H,3,11-12,14-16H2,1-2H3/t17-/m0/s1
InChIKeyXWEZBOJBLDXXSP-KRWDZBQOSA-N
XLogP3.72
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]butanamide
CID 93109689
2-[acetyl-[(2S)-butan-2-yl]amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 7416543
N-[(2R)-butan-2-yl]-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-2-methylpropanamide
CID 7439809
ethyl 4-[butan-2-yl-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 4593818
N-butan-2-yl-4-butyl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 5123105
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 3886469
N-[(2R)-butan-2-yl]-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-2-methoxybenzamide
CID 93109724
2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3624786
2-[dimethylcarbamoyl(propan-2-yl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 42772862
2-[ethylcarbamoyl(propan-2-yl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3303981
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-propan-2-ylpentanamide
CID 3907966
N-[(2S)-butan-2-yl]-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 7412289

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide (CID 93109685) is 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide is CC[C@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)CCl.
What is the InChIKey of 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
The InChIKey is XWEZBOJBLDXXSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-3-17(2)24(20(25)14-22)16-21(26)23(15-19-10-7-13-27-19)12-11-18-8-5-4-6-9-18/h4-10,13,17H,3,11-12,14-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide?
2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide has a molecular weight of 390.91 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 93109685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).