N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C21H29IN4O — CID 111243808

IUPACN-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N/C)NCc2ccc(C)cc2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-4-6-20(26)25-19-8-5-7-18(13-19)15-24-21(22-3)23-14-17-11-9-16(2)10-12-17;/h5,7-13H,4,6,14-15H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyKUGUGTOZADDEMT-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.22
Rot. Bonds7

About N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111243808) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111243808
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC NameN-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(CN/C(=N/C)NCc2ccc(C)cc2)c1.I
InChIInChI=1S/C21H28N4O.HI/c1-4-6-20(26)25-19-8-5-7-18(13-19)15-24-21(22-3)23-14-17-11-9-16(2)10-12-17;/h5,7-13H,4,6,14-15H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyKUGUGTOZADDEMT-UHFFFAOYSA-N
XLogP4.22
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.22
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'}

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Related Compounds

N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111900851
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111876256
N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111249506
3-methyl-N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111244021
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111001248
N-[3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109472354
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111956590
N-[3-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111174988
N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 110953088
N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111589018

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111243808) is N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(CN/C(=N/C)NCc2ccc(C)cc2)c1.I.
What is the InChIKey of N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is KUGUGTOZADDEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-4-6-20(26)25-19-8-5-7-18(13-19)15-24-21(22-3)23-14-17-11-9-16(2)10-12-17;/h5,7-13H,4,6,14-15H2,1-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111243808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).