N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide

C15H23IN4O — CID 111092317

IUPACN-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCC(=O)NCc1ccccc1.I
InChIInChI=1S/C15H22N4O.HI/c1-12(2)10-19-15(16)17-9-8-14(20)18-11-13-6-4-3-5-7-13;/h3-7H,1,8-11H2,2H3,(H,18,20)(H3,16,17,19);1H
InChIKeyCRMDQXRQKIDLIG-UHFFFAOYSA-N
MW402.28 g/mol
LogP1.79
Rot. Bonds7

About N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111092317) has the molecular formula C15H23IN4O and a molecular weight of 402.28 g/mol. Its IUPAC name is N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111092317
Molecular FormulaC15H23IN4O
Molecular Weight402.28 g/mol
Exact Mass402.09
IUPAC NameN-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCC(=O)NCc1ccccc1.I
InChIInChI=1S/C15H22N4O.HI/c1-12(2)10-19-15(16)17-9-8-14(20)18-11-13-6-4-3-5-7-13;/h3-7H,1,8-11H2,2H3,(H,18,20)(H3,16,17,19);1H
InChIKeyCRMDQXRQKIDLIG-UHFFFAOYSA-N
XLogP1.79
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077930
1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111062435
N-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111042845
2-[[amino-(2-methylprop-2-enylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090997
3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111043542
2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028471
3-[(2-aminoacetyl)amino]-N-benzylpropanamide;hydrochloride
CID 119310950
N,N-diethyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111054612
N'-benzylbutanediamide
CID 4682951
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111558937
1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025566
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111092317) is N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide is C=C(C)C/N=C(\N)NCCC(=O)NCc1ccccc1.I.
What is the InChIKey of N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is CRMDQXRQKIDLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.HI/c1-12(2)10-19-15(16)17-9-8-14(20)18-11-13-6-4-3-5-7-13;/h3-7H,1,8-11H2,2H3,(H,18,20)(H3,16,17,19);1H.
What are the key properties of N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 402.28 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111092317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).