N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine

C21H27N3O2S — CID 30852905

IUPACN-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine
SMILESC#CCN(CC=C)Cc1cnc(S(=O)(=O)CC)n1CCCc1ccccc1
InChIInChI=1S/C21H27N3O2S/c1-4-14-23(15-5-2)18-20-17-22-21(27(25,26)6-3)24(20)16-10-13-19-11-8-7-9-12-19/h1,5,7-9,11-12,17H,2,6,10,13-16,18H2,3H3
InChIKeyGGIAVLSCYZBMGW-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.93
Rot. Bonds11

About N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine

N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine (PubChem CID 30852905) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine
PubChem CID30852905
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine
SMILESC#CCN(CC=C)Cc1cnc(S(=O)(=O)CC)n1CCCc1ccccc1
InChIInChI=1S/C21H27N3O2S/c1-4-14-23(15-5-2)18-20-17-22-21(27(25,26)6-3)24(20)16-10-13-19-11-8-7-9-12-19/h1,5,7-9,11-12,17H,2,6,10,13-16,18H2,3H3
InChIKeyGGIAVLSCYZBMGW-UHFFFAOYSA-N
XLogP2.93
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine?
The IUPAC name of N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine (CID 30852905) is N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine.
What is the SMILES notation for N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine?
The canonical SMILES for N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine is C#CCN(CC=C)Cc1cnc(S(=O)(=O)CC)n1CCCc1ccccc1.
What is the InChIKey of N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine?
The InChIKey is GGIAVLSCYZBMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-4-14-23(15-5-2)18-20-17-22-21(27(25,26)6-3)24(20)16-10-13-19-11-8-7-9-12-19/h1,5,7-9,11-12,17H,2,6,10,13-16,18H2,3H3.
What are the key properties of N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine?
N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine has a molecular weight of 385.53 g/mol, XLogP of 2.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine is sourced from PubChem (CID 30852905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).