tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H40IN5O2 — CID 111884896

IUPACtert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCCN(CCC)CCCN/C(=N\C)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H39N5O2.HI/c1-7-13-23(14-8-2)15-9-10-20-16(19-6)21-11-12-22-17(24)25-18(3,4)5;/h7-15H2,1-6H3,(H,22,24)(H2,19,20,21);1H
InChIKeyBIIJUJRUOCRSKU-UHFFFAOYSA-N
MW485.46 g/mol
LogP2.81
Rot. Bonds11

About tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884896) has the molecular formula C18H40IN5O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111884896
Molecular FormulaC18H40IN5O2
Molecular Weight485.46 g/mol
Exact Mass485.22
IUPAC Nametert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCCN(CCC)CCCN/C(=N\C)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H39N5O2.HI/c1-7-13-23(14-8-2)15-9-10-20-16(19-6)21-11-12-22-17(24)25-18(3,4)5;/h7-15H2,1-6H3,(H,22,24)(H2,19,20,21);1H
InChIKeyBIIJUJRUOCRSKU-UHFFFAOYSA-N
XLogP2.81
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.81
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-[3-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885828
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175
1-(cyclopropylmethyl)-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111869545
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369
tert-butyl N-[2-(diheptylamino)ethyl]carbamate
CID 86645270
tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884896) is tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCCN(CCC)CCCN/C(=N\C)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is BIIJUJRUOCRSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O2.HI/c1-7-13-23(14-8-2)15-9-10-20-16(19-6)21-11-12-22-17(24)25-18(3,4)5;/h7-15H2,1-6H3,(H,22,24)(H2,19,20,21);1H.
What are the key properties of tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 485.46 g/mol, XLogP of 2.81, 11 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-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).