3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide

C22H24Cl2N2O3 — CID 57170822

IUPAC3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1OC[C@@H]1CCCN1C
InChIInChI=1S/C22H24Cl2N2O3/c1-26-11-3-4-17(26)14-29-21-13-16(7-9-20(21)28-2)25-22(27)10-6-15-5-8-18(23)19(24)12-15/h5-10,12-13,17H,3-4,11,14H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyBRRXDBCFPDAFOV-KRWDZBQOSA-N
MW435.35 g/mol
LogP5.13
Rot. Bonds7

About 3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide

3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide (PubChem CID 57170822) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide
PubChem CID57170822
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Name3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1OC[C@@H]1CCCN1C
InChIInChI=1S/C22H24Cl2N2O3/c1-26-11-3-4-17(26)14-29-21-13-16(7-9-20(21)28-2)25-22(27)10-6-15-5-8-18(23)19(24)12-15/h5-10,12-13,17H,3-4,11,14H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyBRRXDBCFPDAFOV-KRWDZBQOSA-N
XLogP5.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
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-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081
3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide
CID 139919476
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110859521
4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenol
CID 122185342
(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
CID 108760689
(E)-3-(3-chloro-4-methoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 51057389
(E)-3-(3,4-dichlorophenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 162395253
[5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337881
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110859529

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide (CID 57170822) is 3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide is COc1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1OC[C@@H]1CCCN1C.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide?
The InChIKey is BRRXDBCFPDAFOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c1-26-11-3-4-17(26)14-29-21-13-16(7-9-20(21)28-2)25-22(27)10-6-15-5-8-18(23)19(24)12-15/h5-10,12-13,17H,3-4,11,14H2,1-2H3,(H,25,27)/t17-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide?
3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide has a molecular weight of 435.35 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 57170822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).