tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

C20H36IN5O2 — CID 111885868

IUPACtert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)N(C)c1ccccc1.I
InChIInChI=1S/C20H35N5O2.HI/c1-16(25(6)17-11-8-7-9-12-17)15-24-18(21-5)22-13-10-14-23-19(26)27-20(2,3)4;/h7-9,11-12,16H,10,13-15H2,1-6H3,(H,23,26)(H2,21,22,24);1H
InChIKeyLXVYGPPYSKBGQI-UHFFFAOYSA-N
MW505.45 g/mol
LogP3.21
Rot. Bonds8

About tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111885868) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111885868
Molecular FormulaC20H36IN5O2
Molecular Weight505.45 g/mol
Exact Mass505.19
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)N(C)c1ccccc1.I
InChIInChI=1S/C20H35N5O2.HI/c1-16(25(6)17-11-8-7-9-12-17)15-24-18(21-5)22-13-10-14-23-19(26)27-20(2,3)4;/h7-9,11-12,16H,10,13-15H2,1-6H3,(H,23,26)(H2,21,22,24);1H
InChIKeyLXVYGPPYSKBGQI-UHFFFAOYSA-N
XLogP3.21
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 53.21
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

1-(2-methoxyethyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110939715
tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886143
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111605188
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345870
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887508
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886826
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl N-[2-[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884968
tert-butyl N-[3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111402669
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 111693852
2-methyl-1-[2-(N-methylanilino)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111885868) is tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(C)N(C)c1ccccc1.I.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is LXVYGPPYSKBGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-16(25(6)17-11-8-7-9-12-17)15-24-18(21-5)22-13-10-14-23-19(26)27-20(2,3)4;/h7-9,11-12,16H,10,13-15H2,1-6H3,(H,23,26)(H2,21,22,24);1H.
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111885868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).