2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide

C23H26ClN3O3 — CID 172887268

IUPAC2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide
SMILESC=CC(=O)N1CCN(c2ccc(CNC(=O)C(C)Oc3ccccc3Cl)cc2)CC1
InChIInChI=1S/C23H26ClN3O3/c1-3-22(28)27-14-12-26(13-15-27)19-10-8-18(9-11-19)16-25-23(29)17(2)30-21-7-5-4-6-20(21)24/h3-11,17H,1,12-16H2,2H3,(H,25,29)
InChIKeyBWGHDJHTVCUMND-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.26
Rot. Bonds7

About 2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide

2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide (PubChem CID 172887268) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide
PubChem CID172887268
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide
SMILESC=CC(=O)N1CCN(c2ccc(CNC(=O)C(C)Oc3ccccc3Cl)cc2)CC1
InChIInChI=1S/C23H26ClN3O3/c1-3-22(28)27-14-12-26(13-15-27)19-10-8-18(9-11-19)16-25-23(29)17(2)30-21-7-5-4-6-20(21)24/h3-11,17H,1,12-16H2,2H3,(H,25,29)
InChIKeyBWGHDJHTVCUMND-UHFFFAOYSA-N
XLogP3.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 53282971
(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015153
(2R)-2-(2-chlorophenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 39643721
(2S)-2-(2-chlorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 26529894
2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 132657777
N-[(4-piperidin-1-ylphenyl)methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 43908232
(2S)-2-(2-chlorophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 28635676
2-(2-chlorophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53282907
2-(2,4-dichlorophenoxy)-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521599
2-(2-chlorophenoxy)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 46581557
(2R)-2-(3-chlorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 28575686
(2R)-2-(2-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 39126898

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide (CID 172887268) is 2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide is C=CC(=O)N1CCN(c2ccc(CNC(=O)C(C)Oc3ccccc3Cl)cc2)CC1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide?
The InChIKey is BWGHDJHTVCUMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-3-22(28)27-14-12-26(13-15-27)19-10-8-18(9-11-19)16-25-23(29)17(2)30-21-7-5-4-6-20(21)24/h3-11,17H,1,12-16H2,2H3,(H,25,29).
What are the key properties of 2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide?
2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide has a molecular weight of 427.93 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 172887268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).