N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C17H36IN5O2 — CID 111384889

IUPACN-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCCN1CC(C)OC(C)C1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C17H35N5O2.HI/c1-13-11-22(12-14(2)24-13)9-7-8-19-16(18-6)20-10-15(23)21-17(3,4)5;/h13-14H,7-12H2,1-6H3,(H,21,23)(H2,18,19,20);1H
InChIKeyBRVDYGCPQAJMKP-UHFFFAOYSA-N
MW469.41 g/mol
LogP1.18
Rot. Bonds6

About N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111384889) has the molecular formula C17H36IN5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111384889
Molecular FormulaC17H36IN5O2
Molecular Weight469.41 g/mol
Exact Mass469.19
IUPAC NameN-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCCN1CC(C)OC(C)C1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C17H35N5O2.HI/c1-13-11-22(12-14(2)24-13)9-7-8-19-16(18-6)20-10-15(23)21-17(3,4)5;/h13-14H,7-12H2,1-6H3,(H,21,23)(H2,18,19,20);1H
InChIKeyBRVDYGCPQAJMKP-UHFFFAOYSA-N
XLogP1.18
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 51.18
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-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982922
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942539
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382693
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691409
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111128588
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383210
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 51131455
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962521
N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383828
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903667

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111384889) is N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCCN1CC(C)OC(C)C1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is BRVDYGCPQAJMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2.HI/c1-13-11-22(12-14(2)24-13)9-7-8-19-16(18-6)20-10-15(23)21-17(3,4)5;/h13-14H,7-12H2,1-6H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 469.41 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111384889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).