2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C20H26Cl2N4O2 — CID 30954411

IUPAC2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1cc(C)n(CCCNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n1
InChIInChI=1S/C20H26Cl2N4O2/c1-12(2)18(24-19(27)16-7-6-15(21)11-17(16)22)20(28)23-8-5-9-26-14(4)10-13(3)25-26/h6-7,10-12,18H,5,8-9H2,1-4H3,(H,23,28)(H,24,27)/t18-/m0/s1
InChIKeyWJBZNDULNUBKHK-SFHVURJKSA-N
MW425.36 g/mol
LogP3.77
Rot. Bonds8

About 2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 30954411) has the molecular formula C20H26Cl2N4O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID30954411
Molecular FormulaC20H26Cl2N4O2
Molecular Weight425.36 g/mol
Exact Mass424.14
IUPAC Name2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1cc(C)n(CCCNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n1
InChIInChI=1S/C20H26Cl2N4O2/c1-12(2)18(24-19(27)16-7-6-15(21)11-17(16)22)20(28)23-8-5-9-26-14(4)10-13(3)25-26/h6-7,10-12,18H,5,8-9H2,1-4H3,(H,23,28)(H,24,27)/t18-/m0/s1
InChIKeyWJBZNDULNUBKHK-SFHVURJKSA-N
XLogP3.77
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30954815
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
(2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 29218907
4-(2,4-dichlorobenzoyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide
CID 78888150
N-[1-(2-benzamidoethylamino)-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 134046490
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663
5-amino-2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 115597258
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
2,4-dichloro-N-[(2S)-1-[2-(furan-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24542551
2,4-dichloro-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 9138352
2,4-dichloro-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323927
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,4-difluorobenzamide
CID 30288354

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 30954411) is 2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide is Cc1cc(C)n(CCCNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n1.
What is the InChIKey of 2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is WJBZNDULNUBKHK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26Cl2N4O2/c1-12(2)18(24-19(27)16-7-6-15(21)11-17(16)22)20(28)23-8-5-9-26-14(4)10-13(3)25-26/h6-7,10-12,18H,5,8-9H2,1-4H3,(H,23,28)(H,24,27)/t18-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 425.36 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 30954411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).