3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide

C17H31IN4O2 — CID 75532709

IUPAC3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide
SMILESC#CCNC(=O)CCN/C(=N\CCCOC)NC1CCCCC1.I
InChIInChI=1S/C17H30N4O2.HI/c1-3-11-18-16(22)10-13-20-17(19-12-7-14-23-2)21-15-8-5-4-6-9-15;/h1,15H,4-14H2,2H3,(H,18,22)(H2,19,20,21);1H
InChIKeyLXDURCGOGTWTEV-UHFFFAOYSA-N
MW450.37 g/mol
LogP1.65
Rot. Bonds9

About 3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide

3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide (PubChem CID 75532709) has the molecular formula C17H31IN4O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide
PubChem CID75532709
Molecular FormulaC17H31IN4O2
Molecular Weight450.37 g/mol
Exact Mass450.15
IUPAC Name3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide
SMILESC#CCNC(=O)CCN/C(=N\CCCOC)NC1CCCCC1.I
InChIInChI=1S/C17H30N4O2.HI/c1-3-11-18-16(22)10-13-20-17(19-12-7-14-23-2)21-15-8-5-4-6-9-15;/h1,15H,4-14H2,2H3,(H,18,22)(H2,19,20,21);1H
InChIKeyLXDURCGOGTWTEV-UHFFFAOYSA-N
XLogP1.65
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 51.65
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N-(2-methoxyethyl)propanamide
CID 75532770
1-cyclohexyl-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110957347
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
N-[2-[[N-cyclopropyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 75532537
3-(cycloheptylamino)-N-(3-methoxypropyl)propanamide
CID 109015383
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
N-cyclopentyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129988
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111324750
1-cyclopropyl-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110989253
N-cyclohexyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
CID 110940777
N'-cyclohexyl-N-(3-methoxypropyl)propanediamide
CID 108942501

Frequently Asked Questions

What is the IUPAC name of 3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide (CID 75532709) is 3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide is C#CCNC(=O)CCN/C(=N\CCCOC)NC1CCCCC1.I.
What is the InChIKey of 3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide?
The InChIKey is LXDURCGOGTWTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2.HI/c1-3-11-18-16(22)10-13-20-17(19-12-7-14-23-2)21-15-8-5-4-6-9-15;/h1,15H,4-14H2,2H3,(H,18,22)(H2,19,20,21);1H.
What are the key properties of 3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide?
3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide has a molecular weight of 450.37 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-cyclohexyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-prop-2-ynylpropanamide;hydroiodide is sourced from PubChem (CID 75532709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).