1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C24H41IN6O2 — CID 110997596

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C24H40N6O2.HI/c1-5-25-24(28-19(4)9-8-15-29(6-2)7-3)27-17-20-10-12-21(13-11-20)23(32)30-16-14-26-22(31)18-30;/h10-13,19H,5-9,14-18H2,1-4H3,(H,26,31)(H2,25,27,28);1H
InChIKeyFOUIROWJJYYSJV-UHFFFAOYSA-N
MW572.54 g/mol
LogP2.44
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110997596) has the molecular formula C24H41IN6O2 and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110997596
Molecular FormulaC24H41IN6O2
Molecular Weight572.54 g/mol
Exact Mass572.23
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C24H40N6O2.HI/c1-5-25-24(28-19(4)9-8-15-29(6-2)7-3)27-17-20-10-12-21(13-11-20)23(32)30-16-14-26-22(31)18-30;/h10-13,19H,5-9,14-18H2,1-4H3,(H,26,31)(H2,25,27,28);1H
InChIKeyFOUIROWJJYYSJV-UHFFFAOYSA-N
XLogP2.44
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111692500
1-ethyl-3-(2-ethylbutyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111891008
4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589
1-ethyl-3-(3-methoxypropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110973146
1-ethyl-3-(2-ethylhexyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111127925
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135380
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111961462
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135381
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473787
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111390987
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111611582

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 110997596) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FOUIROWJJYYSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O2.HI/c1-5-25-24(28-19(4)9-8-15-29(6-2)7-3)27-17-20-10-12-21(13-11-20)23(32)30-16-14-26-22(31)18-30;/h10-13,19H,5-9,14-18H2,1-4H3,(H,26,31)(H2,25,27,28);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 572.54 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110997596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).