(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide

C22H24ClN5O3 — CID 46468968

IUPAC(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(-n3nnnc3C)c2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C22H24ClN5O3/c1-14(2)13-31-22-19(23)10-16(11-20(22)30-4)8-9-21(29)24-17-6-5-7-18(12-17)28-15(3)25-26-27-28/h5-12,14H,13H2,1-4H3,(H,24,29)/b9-8+
InChIKeyMTXXFIHCXVGQLF-CMDGGOBGSA-N
MW441.92 g/mol
LogP4.32
Rot. Bonds8

About (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide

(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 46468968) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID46468968
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(-n3nnnc3C)c2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C22H24ClN5O3/c1-14(2)13-31-22-19(23)10-16(11-20(22)30-4)8-9-21(29)24-17-6-5-7-18(12-17)28-15(3)25-26-27-28/h5-12,14H,13H2,1-4H3,(H,24,29)/b9-8+
InChIKeyMTXXFIHCXVGQLF-CMDGGOBGSA-N
XLogP4.32
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8885150
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 46437289
3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783378
(E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 167831340
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide
CID 46487356
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590742
N-[3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
CID 55610614
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 26469444
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(3-cyanophenyl)prop-2-enamide
CID 26727852
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
N-[3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-4-carboxamide
CID 39676845

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide (CID 46468968) is (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cccc(-n3nnnc3C)c2)cc(Cl)c1OCC(C)C.
What is the InChIKey of (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is MTXXFIHCXVGQLF-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-14(2)13-31-22-19(23)10-16(11-20(22)30-4)8-9-21(29)24-17-6-5-7-18(12-17)28-15(3)25-26-27-28/h5-12,14H,13H2,1-4H3,(H,24,29)/b9-8+.
What are the key properties of (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 441.92 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 46468968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).