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

C24H43IN4O — CID 110999694

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C24H42N4O.HI/c1-5-25-23(27-21(4)12-11-17-28(6-2)7-3)26-20-24(15-18-29-19-16-24)22-13-9-8-10-14-22;/h8-10,13-14,21H,5-7,11-12,15-20H2,1-4H3,(H2,25,26,27);1H
InChIKeyONYBIOKRPCSJLW-UHFFFAOYSA-N
MW530.54 g/mol
LogP4.42
Rot. Bonds11

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

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 110999694) has the molecular formula C24H43IN4O and a molecular weight of 530.54 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID110999694
Molecular FormulaC24H43IN4O
Molecular Weight530.54 g/mol
Exact Mass530.25
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C24H42N4O.HI/c1-5-25-23(27-21(4)12-11-17-28(6-2)7-3)26-20-24(15-18-29-19-16-24)22-13-9-8-10-14-22;/h8-10,13-14,21H,5-7,11-12,15-20H2,1-4H3,(H2,25,26,27);1H
InChIKeyONYBIOKRPCSJLW-UHFFFAOYSA-N
XLogP4.42
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 54.42
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

1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111779818
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111931478
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-propan-2-ylguanidine
CID 111126069
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111124128
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110999298
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 110997915
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111629375
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124129
N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide
CID 111942119
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111000076

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (CID 110999694) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ONYBIOKRPCSJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O.HI/c1-5-25-23(27-21(4)12-11-17-28(6-2)7-3)26-20-24(15-18-29-19-16-24)22-13-9-8-10-14-22;/h8-10,13-14,21H,5-7,11-12,15-20H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 530.54 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110999694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).