methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate

C22H22N4O3 — CID 111599050

IUPACmethyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C22H22N4O3/c1-28-22(27)26-17-12-10-16(11-13-17)15-24-21(23)25-18-6-5-9-20(14-18)29-19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,26,27)(H3,23,24,25)
InChIKeyBLWZDAQCLGRNFT-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.58
Rot. Bonds6

About methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate

methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate (PubChem CID 111599050) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
PubChem CID111599050
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C22H22N4O3/c1-28-22(27)26-17-12-10-16(11-13-17)15-24-21(23)25-18-6-5-9-20(14-18)29-19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,26,27)(H3,23,24,25)
InChIKeyBLWZDAQCLGRNFT-UHFFFAOYSA-N
XLogP4.58
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111599087
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801782
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 111117542

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate (CID 111599050) is methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate?
The InChIKey is BLWZDAQCLGRNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-28-22(27)26-17-12-10-16(11-13-17)15-24-21(23)25-18-6-5-9-20(14-18)29-19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,26,27)(H3,23,24,25).
What are the key properties of methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate has a molecular weight of 390.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 111599050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).