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

C21H30N4O3 — CID 7831121

IUPACN-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NCCCn2nc(C)cc2C)C(C)C)cc1
InChIInChI=1S/C21H30N4O3/c1-14(2)19(23-20(26)17-7-9-18(28-5)10-8-17)21(27)22-11-6-12-25-16(4)13-15(3)24-25/h7-10,13-14,19H,6,11-12H2,1-5H3,(H,22,27)(H,23,26)/t19-/m0/s1
InChIKeyVUACFASCQOHRMB-IBGZPJMESA-N
MW386.50 g/mol
LogP2.47
Rot. Bonds9

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

N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 7831121) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID7831121
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NCCCn2nc(C)cc2C)C(C)C)cc1
InChIInChI=1S/C21H30N4O3/c1-14(2)19(23-20(26)17-7-9-18(28-5)10-8-17)21(27)22-11-6-12-25-16(4)13-15(3)24-25/h7-10,13-14,19H,6,11-12H2,1-5H3,(H,22,27)(H,23,26)/t19-/m0/s1
InChIKeyVUACFASCQOHRMB-IBGZPJMESA-N
XLogP2.47
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 7831121) is N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H](C(=O)NCCCn2nc(C)cc2C)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is VUACFASCQOHRMB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14(2)19(23-20(26)17-7-9-18(28-5)10-8-17)21(27)22-11-6-12-25-16(4)13-15(3)24-25/h7-10,13-14,19H,6,11-12H2,1-5H3,(H,22,27)(H,23,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 386.50 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 7831121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).