N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride

C10H14ClN5O — CID 166825471

IUPACN'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride
SMILESCOc1ccc(C/N=C(\N)N/N=C(\N)Cl)cc1
InChIInChI=1S/C10H14ClN5O/c1-17-8-4-2-7(3-5-8)6-14-10(13)16-15-9(11)12/h2-5H,6H2,1H3,(H2,12,15)(H3,13,14,16)
InChIKeyZNKKHZDPVXMINU-UHFFFAOYSA-N
MW255.71 g/mol
LogP0.57
Rot. Bonds4

About N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride

N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride (PubChem CID 166825471) has the molecular formula C10H14ClN5O and a molecular weight of 255.71 g/mol. Its IUPAC name is N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride
PubChem CID166825471
Molecular FormulaC10H14ClN5O
Molecular Weight255.71 g/mol
Exact Mass255.09
IUPAC NameN'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride
SMILESCOc1ccc(C/N=C(\N)N/N=C(\N)Cl)cc1
InChIInChI=1S/C10H14ClN5O/c1-17-8-4-2-7(3-5-8)6-14-10(13)16-15-9(11)12/h2-5H,6H2,1H3,(H2,12,15)(H3,13,14,16)
InChIKeyZNKKHZDPVXMINU-UHFFFAOYSA-N
XLogP0.57
TPSA98.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
(Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium
CID 135490639
2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride
CID 12504699
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111034023
N'-[(4-methoxyphenyl)methyl]prop-2-enimidamide
CID 166085735
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024008

Frequently Asked Questions

What is the IUPAC name of N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride?
The IUPAC name of N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride (CID 166825471) is N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride.
What is the SMILES notation for N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride?
The canonical SMILES for N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride is COc1ccc(C/N=C(\N)N/N=C(\N)Cl)cc1.
What is the InChIKey of N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride?
The InChIKey is ZNKKHZDPVXMINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O/c1-17-8-4-2-7(3-5-8)6-14-10(13)16-15-9(11)12/h2-5H,6H2,1H3,(H2,12,15)(H3,13,14,16).
What are the key properties of N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride?
N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride has a molecular weight of 255.71 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride is sourced from PubChem (CID 166825471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).