2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide

C15H33IN4O — CID 111203705

IUPAC2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)NC(C)CCC(C)C.I
InChIInChI=1S/C15H32N4O.HI/c1-11(2)7-8-13(5)19-15(16-6)18-10-9-17-14(20)12(3)4;/h11-13H,7-10H2,1-6H3,(H,17,20)(H2,16,18,19);1H
InChIKeyGKVIJBIVMYTTDL-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.37
Rot. Bonds8

About 2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide

2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 111203705) has the molecular formula C15H33IN4O and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID111203705
Molecular FormulaC15H33IN4O
Molecular Weight412.36 g/mol
Exact Mass412.17
IUPAC Name2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)NC(C)CCC(C)C.I
InChIInChI=1S/C15H32N4O.HI/c1-11(2)7-8-13(5)19-15(16-6)18-10-9-17-14(20)12(3)4;/h11-13H,7-10H2,1-6H3,(H,17,20)(H2,16,18,19);1H
InChIKeyGKVIJBIVMYTTDL-UHFFFAOYSA-N
XLogP2.37
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
2-methyl-1-(5-methylhexan-2-yl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111204347
tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111204105
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203382
2-(3-fluorophenyl)-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]acetamide
CID 111203188
4-methoxy-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111203944
2-methyl-1-(5-methylhexan-2-yl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111204089
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204562
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111204101
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203828

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 111203705) is 2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)C)NC(C)CCC(C)C.I.
What is the InChIKey of 2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is GKVIJBIVMYTTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O.HI/c1-11(2)7-8-13(5)19-15(16-6)18-10-9-17-14(20)12(3)4;/h11-13H,7-10H2,1-6H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of 2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 412.36 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 111203705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).