N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide

C14H23IN4O — CID 111124880

IUPACN-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(C)=O)c1)NC(C)C.I
InChIInChI=1S/C14H22N4O.HI/c1-10(2)17-14(15-4)16-9-12-6-5-7-13(8-12)18-11(3)19;/h5-8,10H,9H2,1-4H3,(H,18,19)(H2,15,16,17);1H
InChIKeyQFLFNXMCGASICC-UHFFFAOYSA-N
MW390.27 g/mol
LogP2.34
Rot. Bonds4

About N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111124880) has the molecular formula C14H23IN4O and a molecular weight of 390.27 g/mol. Its IUPAC name is N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111124880
Molecular FormulaC14H23IN4O
Molecular Weight390.27 g/mol
Exact Mass390.09
IUPAC NameN-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(C)=O)c1)NC(C)C.I
InChIInChI=1S/C14H22N4O.HI/c1-10(2)17-14(15-4)16-9-12-6-5-7-13(8-12)18-11(3)19;/h5-8,10H,9H2,1-4H3,(H,18,19)(H2,15,16,17);1H
InChIKeyQFLFNXMCGASICC-UHFFFAOYSA-N
XLogP2.34
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 52.34
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

2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
2-(dimethylamino)-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111126312
N-[3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 110949688
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 110915530
N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide
CID 111212921
N-[3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111233234
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
N-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 75369581
N-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 110943285
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111001248
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733
3-methyl-N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111003001

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide (CID 111124880) is N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(/NCc1cccc(NC(C)=O)c1)NC(C)C.I.
What is the InChIKey of N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is QFLFNXMCGASICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.HI/c1-10(2)17-14(15-4)16-9-12-6-5-7-13(8-12)18-11(3)19;/h5-8,10H,9H2,1-4H3,(H,18,19)(H2,15,16,17);1H.
What are the key properties of N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 390.27 g/mol, XLogP of 2.34, 4 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-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111124880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).