3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C17H38IN5O — CID 111691859

IUPAC3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(/NCCCN(C(C)C)C(C)C)NCCC(=O)NC(C)C.I
InChIInChI=1S/C17H37N5O.HI/c1-13(2)21-16(23)9-11-20-17(18-7)19-10-8-12-22(14(3)4)15(5)6;/h13-15H,8-12H2,1-7H3,(H,21,23)(H2,18,19,20);1H
InChIKeyFMYYRRUPKZKBKR-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.19
Rot. Bonds10

About 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111691859) has the molecular formula C17H38IN5O and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111691859
Molecular FormulaC17H38IN5O
Molecular Weight455.43 g/mol
Exact Mass455.21
IUPAC Name3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(/NCCCN(C(C)C)C(C)C)NCCC(=O)NC(C)C.I
InChIInChI=1S/C17H37N5O.HI/c1-13(2)21-16(23)9-11-20-17(18-7)19-10-8-12-22(14(3)4)15(5)6;/h13-15H,8-12H2,1-7H3,(H,21,23)(H2,18,19,20);1H
InChIKeyFMYYRRUPKZKBKR-UHFFFAOYSA-N
XLogP2.19
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.19
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

methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185
N-cyclopentyl-3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111692610
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111222698
methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111692592
3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111400456
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111691437
N-cyclopropyl-4-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111691442
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109474550
ethyl 4-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111691948
3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 110942502
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111891029

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111691859) is 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is C/N=C(/NCCCN(C(C)C)C(C)C)NCCC(=O)NC(C)C.I.
What is the InChIKey of 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is FMYYRRUPKZKBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O.HI/c1-13(2)21-16(23)9-11-20-17(18-7)19-10-8-12-22(14(3)4)15(5)6;/h13-15H,8-12H2,1-7H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111691859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).