(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide

C16H21ClN2O4 — CID 95323151

IUPAC(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H](C(N)=O)C(C)C)cc(Cl)c1OC
InChIInChI=1S/C16H21ClN2O4/c1-9(2)14(16(18)21)19-13(20)6-5-10-7-11(17)15(23-4)12(8-10)22-3/h5-9,14H,1-4H3,(H2,18,21)(H,19,20)/b6-5+/t14-/m1/s1
InChIKeyQNAJBRFSBJAQEA-VBROQKIQSA-N
MW340.81 g/mol
LogP2.00
Rot. Bonds7

About (2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide

(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide (PubChem CID 95323151) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide
PubChem CID95323151
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H](C(N)=O)C(C)C)cc(Cl)c1OC
InChIInChI=1S/C16H21ClN2O4/c1-9(2)14(16(18)21)19-13(20)6-5-10-7-11(17)15(23-4)12(8-10)22-3/h5-9,14H,1-4H3,(H2,18,21)(H,19,20)/b6-5+/t14-/m1/s1
InChIKeyQNAJBRFSBJAQEA-VBROQKIQSA-N
XLogP2.00
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9263046
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9477731
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 26679759
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42979719
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42982723
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9098331
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9476025
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide?
The IUPAC name of (2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide (CID 95323151) is (2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide is COc1cc(/C=C/C(=O)N[C@@H](C(N)=O)C(C)C)cc(Cl)c1OC.
What is the InChIKey of (2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide?
The InChIKey is QNAJBRFSBJAQEA-VBROQKIQSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-9(2)14(16(18)21)19-13(20)6-5-10-7-11(17)15(23-4)12(8-10)22-3/h5-9,14H,1-4H3,(H2,18,21)(H,19,20)/b6-5+/t14-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide?
(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide has a molecular weight of 340.81 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 95323151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).