N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide

C17H28N4O — CID 95194215

IUPACN-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
SMILESCCc1nc(CN2CC[C@@H](CNC(=O)C=C(C)C)C2)c(C)[nH]1
InChIInChI=1S/C17H28N4O/c1-5-16-19-13(4)15(20-16)11-21-7-6-14(10-21)9-18-17(22)8-12(2)3/h8,14H,5-7,9-11H2,1-4H3,(H,18,22)(H,19,20)/t14-/m0/s1
InChIKeyRKXHSCLEBVJWMN-AWEZNQCLSA-N
MW304.44 g/mol
LogP2.18
Rot. Bonds6

About N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide

N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide (PubChem CID 95194215) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
PubChem CID95194215
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC NameN-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
SMILESCCc1nc(CN2CC[C@@H](CNC(=O)C=C(C)C)C2)c(C)[nH]1
InChIInChI=1S/C17H28N4O/c1-5-16-19-13(4)15(20-16)11-21-7-6-14(10-21)9-18-17(22)8-12(2)3/h8,14H,5-7,9-11H2,1-4H3,(H,18,22)(H,19,20)/t14-/m0/s1
InChIKeyRKXHSCLEBVJWMN-AWEZNQCLSA-N
XLogP2.18
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide
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(3R,4S)-3-ethyl-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylpiperidin-4-ol
CID 133116936
N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide
CID 56760689
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CID 25274120
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide
CID 50965797
2,2-dimethyl-N-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 56711026
N-[[1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide?
The IUPAC name of N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide (CID 95194215) is N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide is CCc1nc(CN2CC[C@@H](CNC(=O)C=C(C)C)C2)c(C)[nH]1.
What is the InChIKey of N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide?
The InChIKey is RKXHSCLEBVJWMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4O/c1-5-16-19-13(4)15(20-16)11-21-7-6-14(10-21)9-18-17(22)8-12(2)3/h8,14H,5-7,9-11H2,1-4H3,(H,18,22)(H,19,20)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide?
N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide has a molecular weight of 304.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide is sourced from PubChem (CID 95194215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).