2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide

C16H28IN5O — CID 111193761

IUPAC2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCCc1ccccn1.I
InChIInChI=1S/C16H27N5O.HI/c1-16(2,3)14(22)19-11-12-21-15(17-4)20-10-8-13-7-5-6-9-18-13;/h5-7,9H,8,10-12H2,1-4H3,(H,19,22)(H2,17,20,21);1H
InChIKeyCQZUWYOIYXHAEK-UHFFFAOYSA-N
MW433.34 g/mol
LogP1.57
Rot. Bonds6

About 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide

2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 111193761) has the molecular formula C16H28IN5O and a molecular weight of 433.34 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID111193761
Molecular FormulaC16H28IN5O
Molecular Weight433.34 g/mol
Exact Mass433.13
IUPAC Name2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCCc1ccccn1.I
InChIInChI=1S/C16H27N5O.HI/c1-16(2,3)14(22)19-11-12-21-15(17-4)20-10-8-13-7-5-6-9-18-13;/h5-7,9H,8,10-12H2,1-4H3,(H,19,22)(H2,17,20,21);1H
InChIKeyCQZUWYOIYXHAEK-UHFFFAOYSA-N
XLogP1.57
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 51.57
H-Bond Donors ≤ 53
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

tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111781973
N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111193428
N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111191865
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194098
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111193168
1-[2-(diethylamino)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191845
2-methyl-1-(2-pyridin-2-ylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111191177
tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110971226
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191889
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111192071
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194663

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 111193761) is 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)NCCc1ccccn1.I.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is CQZUWYOIYXHAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.HI/c1-16(2,3)14(22)19-11-12-21-15(17-4)20-10-8-13-7-5-6-9-18-13;/h5-7,9H,8,10-12H2,1-4H3,(H,19,22)(H2,17,20,21);1H.
What are the key properties of 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 433.34 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 111193761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).