N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

C14H29IN4O2 — CID 109382397

IUPACN-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C14H28N4O2.HI/c1-11(2)13(19)16-6-7-17-14(15-3)18(4)9-12-5-8-20-10-12;/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,19);1H
InChIKeyNZAYVSJEPSMGGD-UHFFFAOYSA-N
MW412.32 g/mol
LogP0.92
Rot. Bonds6

About N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 109382397) has the molecular formula C14H29IN4O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID109382397
Molecular FormulaC14H29IN4O2
Molecular Weight412.32 g/mol
Exact Mass412.13
IUPAC NameN-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C14H28N4O2.HI/c1-11(2)13(19)16-6-7-17-14(15-3)18(4)9-12-5-8-20-10-12;/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,19);1H
InChIKeyNZAYVSJEPSMGGD-UHFFFAOYSA-N
XLogP0.92
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 50.92
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

2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109383411
2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109383412
2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109383827
2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109383828
2-[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 112054942
2-[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112054943
2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 112057524
2-[[C-[3-(ethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112057525
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 112057539
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112057540
2-[[(3-fluoropropylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 112402787
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-(5,5,5-trifluoropentylamino)methylidene]amino]acetamide;hydroiodide
CID 112440505

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 109382397) is N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is NZAYVSJEPSMGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2.HI/c1-11(2)13(19)16-6-7-17-14(15-3)18(4)9-12-5-8-20-10-12;/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,19);1H.
What are the key properties of N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 412.32 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 109382397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).