1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C21H30N6O — CID 111146361

IUPAC1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCCN1CCCC1=O
InChIInChI=1S/C21H30N6O/c1-2-23-21(24-10-4-13-27-12-3-5-20(27)28)25-15-18-6-8-19(9-7-18)16-26-14-11-22-17-26/h6-9,11,14,17H,2-5,10,12-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyMMQXJOQZAZUUNM-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.00
Rot. Bonds9

About 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111146361) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111146361
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCCN1CCCC1=O
InChIInChI=1S/C21H30N6O/c1-2-23-21(24-10-4-13-27-12-3-5-20(27)28)25-15-18-6-8-19(9-7-18)16-26-14-11-22-17-26/h6-9,11,14,17H,2-5,10,12-13,15-16H2,1H3,(H2,23,24,25)
InChIKeyMMQXJOQZAZUUNM-UHFFFAOYSA-N
XLogP2.00
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146805
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146272
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147933
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146883
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348037
1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111147593
N-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111146878
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347968

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111146361) is 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCCN1CCCC1=O.
What is the InChIKey of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is MMQXJOQZAZUUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-2-23-21(24-10-4-13-27-12-3-5-20(27)28)25-15-18-6-8-19(9-7-18)16-26-14-11-22-17-26/h6-9,11,14,17H,2-5,10,12-13,15-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 382.51 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111146361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).