(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide

C21H26ClN3O2 — CID 99131495

IUPAC(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
SMILESCC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-3-19(27-20-7-5-4-6-18(20)22)21(26)23-16-8-10-17(11-9-16)25-14-12-24(2)13-15-25/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyFJNYMMCOHZOVMV-IBGZPJMESA-N
MW387.91 g/mol
LogP3.89
Rot. Bonds6

About (2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide

(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide (PubChem CID 99131495) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
PubChem CID99131495
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
SMILESCC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-3-19(27-20-7-5-4-6-18(20)22)21(26)23-16-8-10-17(11-9-16)25-14-12-24(2)13-15-25/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyFJNYMMCOHZOVMV-IBGZPJMESA-N
XLogP3.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99132139
(2R)-2-(4-chloro-3-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99133336
(2R)-2-(2-chlorophenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 94027219
(2S)-2-(2-chlorophenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 99950957
2-(2-chlorophenoxy)-N-(4-methoxyphenyl)butanamide
CID 43915879
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide
CID 43885116
(2R)-2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 41491672
(2R)-2-(2-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 39126898
(2S)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131283
(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131284
2-(2,3-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166851
(2R)-2-phenoxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 7409300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide (CID 99131495) is (2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide is CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
The InChIKey is FJNYMMCOHZOVMV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-3-19(27-20-7-5-4-6-18(20)22)21(26)23-16-8-10-17(11-9-16)25-14-12-24(2)13-15-25/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide?
(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide has a molecular weight of 387.91 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide is sourced from PubChem (CID 99131495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).