N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C20H31IN6O2 — CID 111951132

IUPACN,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(=O)N(C)C)c1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C20H30N6O2.HI/c1-14-18(15(2)26(6)24-14)12-23-20(21-3)22-11-16-8-7-9-17(10-16)28-13-19(27)25(4)5;/h7-10H,11-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyMKJAWRUAQLJCMA-UHFFFAOYSA-N
MW514.41 g/mol
LogP1.99
Rot. Bonds7

About N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111951132) has the molecular formula C20H31IN6O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111951132
Molecular FormulaC20H31IN6O2
Molecular Weight514.41 g/mol
Exact Mass514.16
IUPAC NameN,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(=O)N(C)C)c1)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C20H30N6O2.HI/c1-14-18(15(2)26(6)24-14)12-23-20(21-3)22-11-16-8-7-9-17(10-16)28-13-19(27)25(4)5;/h7-10H,11-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyMKJAWRUAQLJCMA-UHFFFAOYSA-N
XLogP1.99
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951869
N,N-dimethyl-2-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111359800
2-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111847078
N,N-dimethyl-2-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110979574
N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111128630
N,N-dimethyl-4-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111952463
2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111160850
2-[3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 110973106
2-methyl-1-[(3-nitrophenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952904
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111357047
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950720
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951680

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111951132) is N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCc1cccc(OCC(=O)N(C)C)c1)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is MKJAWRUAQLJCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2.HI/c1-14-18(15(2)26(6)24-14)12-23-20(21-3)22-11-16-8-7-9-17(10-16)28-13-19(27)25(4)5;/h7-10H,11-13H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111951132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).