N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

C16H34IN5O — CID 111415168

IUPACN-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCCN1CCCCC1.I
InChIInChI=1S/C16H33N5O.HI/c1-4-14(2)20-15(22)8-9-18-16(17-3)19-10-13-21-11-6-5-7-12-21;/h14H,4-13H2,1-3H3,(H,20,22)(H2,17,18,19);1H
InChIKeyJTTFTVZWZAVPBU-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.56
Rot. Bonds8

About N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111415168) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111415168
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC NameN-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCCN1CCCCC1.I
InChIInChI=1S/C16H33N5O.HI/c1-4-14(2)20-15(22)8-9-18-16(17-3)19-10-13-21-11-6-5-7-12-21;/h14H,4-13H2,1-3H3,(H,20,22)(H2,17,18,19);1H
InChIKeyJTTFTVZWZAVPBU-UHFFFAOYSA-N
XLogP1.56
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111416418
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111324711
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide
CID 110979277
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111002734
1-ethyl-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415942
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000762
2-methyl-1-(5-methylhexan-2-yl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111204089
N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 110942520
N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326921
2-methyl-1-(4-methylpentyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416788
1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235502

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111415168) is N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)NCCN1CCCCC1.I.
What is the InChIKey of N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is JTTFTVZWZAVPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-4-14(2)20-15(22)8-9-18-16(17-3)19-10-13-21-11-6-5-7-12-21;/h14H,4-13H2,1-3H3,(H,20,22)(H2,17,18,19);1H.
What are the key properties of N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111415168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).