N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide

C14H31IN4O2 — CID 111401212

IUPACN,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCC(=O)N(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-12(2)11-20-10-6-8-16-14(15-3)17-9-7-13(19)18(4)5;/h12H,6-11H2,1-5H3,(H2,15,16,17);1H
InChIKeyDDDHESVKFATNTP-UHFFFAOYSA-N
MW414.33 g/mol
LogP1.31
Rot. Bonds9

About N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111401212) has the molecular formula C14H31IN4O2 and a molecular weight of 414.33 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111401212
Molecular FormulaC14H31IN4O2
Molecular Weight414.33 g/mol
Exact Mass414.15
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCC(=O)N(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-12(2)11-20-10-6-8-16-14(15-3)17-9-7-13(19)18(4)5;/h12H,6-11H2,1-5H3,(H2,15,16,17);1H
InChIKeyDDDHESVKFATNTP-UHFFFAOYSA-N
XLogP1.31
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111400456
N,N-dimethyl-3-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]propanamide
CID 111942467
N,N-dimethyl-3-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111178184
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111397382
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
1,1,2-trimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 84584169
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401861
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402015
2-[[(butan-2-ylamino)-[3-(2-methylpropoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545296

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111401212) is N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCCOCC(C)C)NCCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is DDDHESVKFATNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2.HI/c1-12(2)11-20-10-6-8-16-14(15-3)17-9-7-13(19)18(4)5;/h12H,6-11H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 414.33 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111401212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).