1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C24H36IN5 — CID 111910714

IUPAC1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)CC)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H35N5.HI/c1-4-25-24(26-17-20-10-9-11-21(16-20)18-28(3)5-2)27-22-14-15-29(19-22)23-12-7-6-8-13-23;/h6-13,16,22H,4-5,14-15,17-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyMRJPPQRBPGYUKA-UHFFFAOYSA-N
MW521.49 g/mol
LogP4.09
Rot. Bonds8

About 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910714) has the molecular formula C24H36IN5 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111910714
Molecular FormulaC24H36IN5
Molecular Weight521.49 g/mol
Exact Mass521.20
IUPAC Name1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)CC)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H35N5.HI/c1-4-25-24(26-17-20-10-9-11-21(16-20)18-28(3)5-2)27-22-14-15-29(19-22)23-12-7-6-8-13-23;/h6-13,16,22H,4-5,14-15,17-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyMRJPPQRBPGYUKA-UHFFFAOYSA-N
XLogP4.09
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909198
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111910696
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908834
2-(dimethylamino)-N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111909883
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111908862
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111910340
N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111910164
N-cyclopropyl-2-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111909545
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234
N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111909580

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910714) is 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)CC)c1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is MRJPPQRBPGYUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5.HI/c1-4-25-24(26-17-20-10-9-11-21(16-20)18-28(3)5-2)27-22-14-15-29(19-22)23-12-7-6-8-13-23;/h6-13,16,22H,4-5,14-15,17-19H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).