1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide

C25H34IN5O2 — CID 111576872

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C25H33N5O2.HI/c1-2-26-25(29-16-21-5-3-4-6-23(21)32-18-20-7-8-20)28-15-19-9-11-22(12-10-19)30-14-13-27-24(31)17-30;/h3-6,9-12,20H,2,7-8,13-18H2,1H3,(H,27,31)(H2,26,28,29);1H
InChIKeyLUICPXSHPHXXNV-UHFFFAOYSA-N
MW563.48 g/mol
LogP3.28
Rot. Bonds9

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111576872) has the molecular formula C25H34IN5O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111576872
Molecular FormulaC25H34IN5O2
Molecular Weight563.48 g/mol
Exact Mass563.18
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C25H33N5O2.HI/c1-2-26-25(29-16-21-5-3-4-6-23(21)32-18-20-7-8-20)28-15-19-9-11-22(12-10-19)30-14-13-27-24(31)17-30;/h3-6,9-12,20H,2,7-8,13-18H2,1H3,(H,27,31)(H2,26,28,29);1H
InChIKeyLUICPXSHPHXXNV-UHFFFAOYSA-N
XLogP3.28
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111216855
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111339473
2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111894873
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111523274
1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111160708
N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111577988
1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110978665
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111577477
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552283
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111953549

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111576872) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCc1ccccc1OCC1CC1.I.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LUICPXSHPHXXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.HI/c1-2-26-25(29-16-21-5-3-4-6-23(21)32-18-20-7-8-20)28-15-19-9-11-22(12-10-19)30-14-13-27-24(31)17-30;/h3-6,9-12,20H,2,7-8,13-18H2,1H3,(H,27,31)(H2,26,28,29);1H.
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111576872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).