(5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal

C22H25ClN2O3 — CID 144720319

IUPAC(5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal
SMILESC=CC=O.COc1cc(-c2ccccc2)c(Cl)cc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C19H21ClN2O2.C3H4O/c1-21-8-10-22(11-9-21)19(23)16-12-17(20)15(13-18(16)24-2)14-6-4-3-5-7-14;1-2-3-4/h3-7,12-13H,8-11H2,1-2H3;2-3H,1H2
InChIKeyVGHZUIGUOXTUBA-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.77
Rot. Bonds4

About (5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal

(5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal (PubChem CID 144720319) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal.

Molecular Properties

Compound Name(5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal
PubChem CID144720319
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal
SMILESC=CC=O.COc1cc(-c2ccccc2)c(Cl)cc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C19H21ClN2O2.C3H4O/c1-21-8-10-22(11-9-21)19(23)16-12-17(20)15(13-18(16)24-2)14-6-4-3-5-7-14;1-2-3-4/h3-7,12-13H,8-11H2,1-2H3;2-3H,1H2
InChIKeyVGHZUIGUOXTUBA-UHFFFAOYSA-N
XLogP3.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-5-(2-chlorophenyl)-2-methoxyphenyl]-piperazin-1-ylmethanone
CID 121247762
4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde
CID 110763082
[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 119673070
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 37280250
[4-(2,5-dimethoxy-4-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802050
1-[4-[4-chloro-5-(2-chlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 123239908
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
(1,2-dimethyl-5-phenylpyrrol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 53016708
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31363177
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
(4-amino-5-chloro-2-methoxyphenyl)-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119725126

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal?
The IUPAC name of (5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal (CID 144720319) is (5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal.
What is the SMILES notation for (5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal?
The canonical SMILES for (5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal is C=CC=O.COc1cc(-c2ccccc2)c(Cl)cc1C(=O)N1CCN(C)CC1.
What is the InChIKey of (5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal?
The InChIKey is VGHZUIGUOXTUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2.C3H4O/c1-21-8-10-22(11-9-21)19(23)16-12-17(20)15(13-18(16)24-2)14-6-4-3-5-7-14;1-2-3-4/h3-7,12-13H,8-11H2,1-2H3;2-3H,1H2.
What are the key properties of (5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal?
(5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal has a molecular weight of 400.91 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal is sourced from PubChem (CID 144720319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).