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

C18H34IN5O3 — CID 111886826

IUPACtert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1ccco1)N(C)C.I
InChIInChI=1S/C18H33N5O3.HI/c1-18(2,3)26-17(24)21-11-8-10-20-16(19-4)22-13-14(23(5)6)15-9-7-12-25-15;/h7,9,12,14H,8,10-11,13H2,1-6H3,(H,21,24)(H2,19,20,22);1H
InChIKeySRUPVVWZNOGPCO-UHFFFAOYSA-N
MW495.41 g/mol
LogP2.58
Rot. Bonds8

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

tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886826) has the molecular formula C18H34IN5O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111886826
Molecular FormulaC18H34IN5O3
Molecular Weight495.41 g/mol
Exact Mass495.17
IUPAC Nametert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1ccco1)N(C)C.I
InChIInChI=1S/C18H33N5O3.HI/c1-18(2,3)26-17(24)21-11-8-10-20-16(19-4)22-13-14(23(5)6)15-9-7-12-25-15;/h7,9,12,14H,8,10-11,13H2,1-6H3,(H,21,24)(H2,19,20,22);1H
InChIKeySRUPVVWZNOGPCO-UHFFFAOYSA-N
XLogP2.58
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887508
tert-butyl N-[2-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoylamino]ethyl]carbamate
CID 95699804
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886545
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886094
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine
CID 111161109
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978510
tert-butyl N-[3-[[N-[2-(furan-2-carbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887057
tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111009068
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885868
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111869212
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973260
tert-butyl N-[2-[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884968

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886826) is tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1ccco1)N(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is SRUPVVWZNOGPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3.HI/c1-18(2,3)26-17(24)21-11-8-10-20-16(19-4)22-13-14(23(5)6)15-9-7-12-25-15;/h7,9,12,14H,8,10-11,13H2,1-6H3,(H,21,24)(H2,19,20,22);1H.
What are the key properties of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).