3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide

C17H27IN4O — CID 110983281

IUPAC3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
SMILESC=CCN/C(=N\C)NCc1cccc(NC(=O)CC(C)C)c1.I
InChIInChI=1S/C17H26N4O.HI/c1-5-9-19-17(18-4)20-12-14-7-6-8-15(11-14)21-16(22)10-13(2)3;/h5-8,11,13H,1,9-10,12H2,2-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyAVMKBICYKSGKBP-UHFFFAOYSA-N
MW430.33 g/mol
LogP3.14
Rot. Bonds7

About 3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide

3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 110983281) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound Name3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID110983281
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
SMILESC=CCN/C(=N\C)NCc1cccc(NC(=O)CC(C)C)c1.I
InChIInChI=1S/C17H26N4O.HI/c1-5-9-19-17(18-4)20-12-14-7-6-8-15(11-14)21-16(22)10-13(2)3;/h5-8,11,13H,1,9-10,12H2,2-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyAVMKBICYKSGKBP-UHFFFAOYSA-N
XLogP3.14
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.14
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

N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110918783
N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111176712
3-methyl-N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111244021
3-methyl-N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111003001
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111868517
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111606305
3-methyl-N-[3-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111898179
3-methyl-N-[3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111893061
3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111930821
N-[3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111410286
N-[3-[[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111361887
N-[3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111339548

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of 3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide (CID 110983281) is 3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for 3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for 3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide is C=CCN/C(=N\C)NCc1cccc(NC(=O)CC(C)C)c1.I.
What is the InChIKey of 3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is AVMKBICYKSGKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-5-9-19-17(18-4)20-12-14-7-6-8-15(11-14)21-16(22)10-13(2)3;/h5-8,11,13H,1,9-10,12H2,2-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide?
3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 110983281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).