3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C15H31IN4O2 — CID 111392238

IUPAC3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCCCOCC1CC1.I
InChIInChI=1S/C15H30N4O2.HI/c1-3-8-17-14(20)7-10-19-15(16-2)18-9-4-11-21-12-13-5-6-13;/h13H,3-12H2,1-2H3,(H,17,20)(H2,16,18,19);1H
InChIKeyMMIAPQXXASCHRW-UHFFFAOYSA-N
MW426.34 g/mol
LogP1.50
Rot. Bonds11

About 3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111392238) has the molecular formula C15H31IN4O2 and a molecular weight of 426.34 g/mol. Its IUPAC name is 3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111392238
Molecular FormulaC15H31IN4O2
Molecular Weight426.34 g/mol
Exact Mass426.15
IUPAC Name3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCCCOCC1CC1.I
InChIInChI=1S/C15H30N4O2.HI/c1-3-8-17-14(20)7-10-19-15(16-2)18-9-4-11-21-12-13-5-6-13;/h13H,3-12H2,1-2H3,(H,17,20)(H2,16,18,19);1H
InChIKeyMMIAPQXXASCHRW-UHFFFAOYSA-N
XLogP1.50
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 51.50
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

3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111408865
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111390765
2-cyclopentyl-N-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111392658
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111390553
2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111391361
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111391574
N-butan-2-yl-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111643169
1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111392540

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111392238) is 3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)NCCCOCC1CC1.I.
What is the InChIKey of 3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is MMIAPQXXASCHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2.HI/c1-3-8-17-14(20)7-10-19-15(16-2)18-9-4-11-21-12-13-5-6-13;/h13H,3-12H2,1-2H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of 3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 426.34 g/mol, XLogP of 1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111392238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).