tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C21H38IN5O2 — CID 111883934

IUPACtert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN(CC)Cc1cccc(CN/C(=N/C)NCCNC(=O)OC(C)(C)C)c1.I
InChIInChI=1S/C21H37N5O2.HI/c1-7-26(8-2)16-18-11-9-10-17(14-18)15-25-19(22-6)23-12-13-24-20(27)28-21(3,4)5;/h9-11,14H,7-8,12-13,15-16H2,1-6H3,(H,24,27)(H2,22,23,25);1H
InChIKeyHKOUZVIQMHYRCU-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.34
Rot. Bonds9

About tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883934) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111883934
Molecular FormulaC21H38IN5O2
Molecular Weight519.47 g/mol
Exact Mass519.21
IUPAC Nametert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN(CC)Cc1cccc(CN/C(=N/C)NCCNC(=O)OC(C)(C)C)c1.I
InChIInChI=1S/C21H37N5O2.HI/c1-7-26(8-2)16-18-11-9-10-17(14-18)15-25-19(22-6)23-12-13-24-20(27)28-21(3,4)5;/h9-11,14H,7-8,12-13,15-16H2,1-6H3,(H,24,27)(H2,22,23,25);1H
InChIKeyHKOUZVIQMHYRCU-UHFFFAOYSA-N
XLogP3.34
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[N-[(3-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883466
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606608
tert-butyl N-[2-[[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883881
tert-butyl N-[2-[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884777
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170488
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111200729
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340574
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544
tert-butyl N-[3-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886769
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883934) is tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN(CC)Cc1cccc(CN/C(=N/C)NCCNC(=O)OC(C)(C)C)c1.I.
What is the InChIKey of tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is HKOUZVIQMHYRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-7-26(8-2)16-18-11-9-10-17(14-18)15-25-19(22-6)23-12-13-24-20(27)28-21(3,4)5;/h9-11,14H,7-8,12-13,15-16H2,1-6H3,(H,24,27)(H2,22,23,25);1H.
What are the key properties of tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).