(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide

C21H22ClNO4 — CID 40639487

IUPAC(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)N(Cc2ccco2)Cc2ccco2)cc(C)c1Cl
InChIInChI=1S/C21H22ClNO4/c1-14-10-19(11-15(2)20(14)22)27-16(3)21(24)23(12-17-6-4-8-25-17)13-18-7-5-9-26-18/h4-11,16H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyTYWOUTHBDISMFV-INIZCTEOSA-N
MW387.86 g/mol
LogP5.14
Rot. Bonds7

About (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide

(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide (PubChem CID 40639487) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide
PubChem CID40639487
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)N(Cc2ccco2)Cc2ccco2)cc(C)c1Cl
InChIInChI=1S/C21H22ClNO4/c1-14-10-19(11-15(2)20(14)22)27-16(3)21(24)23(12-17-6-4-8-25-17)13-18-7-5-9-26-18/h4-11,16H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyTYWOUTHBDISMFV-INIZCTEOSA-N
XLogP5.14
TPSA55.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.86
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(3,5-dimethylphenoxy)-N-(furan-2-ylmethyl)propanamide
CID 18830852
2-(4-chloro-3,5-dimethylphenoxy)-N-(furan-2-ylmethyl)propanamide
CID 19191627
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 3361080
2-amino-N,N-bis(furan-2-ylmethyl)-3-methylpentanamide
CID 60938301
2-(4-chlorophenoxy)-N-(furan-2-ylmethyl)-N-phenylpropanamide
CID 18100568
2-(4-chloro-3,5-dimethylphenoxy)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 19120130
2-(2-bromo-4-chlorophenoxy)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55542764
2-(4-chloro-3,5-dimethylphenoxy)-N-(furan-2-ylmethylideneamino)propanamide
CID 2789048
2-(4-tert-butylphenoxy)-N-(furan-2-ylmethyl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]propanamide
CID 19243777
(2S)-N-(furan-2-ylmethyl)-2-(4-methoxyphenoxy)-N-phenylpropanamide
CID 51930010
2-(2,3-dimethylphenoxy)-N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]propanamide
CID 19244084
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 99954741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide (CID 40639487) is (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide is Cc1cc(O[C@@H](C)C(=O)N(Cc2ccco2)Cc2ccco2)cc(C)c1Cl.
What is the InChIKey of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide?
The InChIKey is TYWOUTHBDISMFV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-14-10-19(11-15(2)20(14)22)27-16(3)21(24)23(12-17-6-4-8-25-17)13-18-7-5-9-26-18/h4-11,16H,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide?
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide has a molecular weight of 387.86 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 40639487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).