2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine

C27H31ClN4O2 — CID 67623059

IUPAC2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine
SMILESCc1ccc2c(c1)N(Cc1cccc(Cl)c1)CC(CCOc1ccc(CCN=C(N)N)cc1)O2
InChIInChI=1S/C27H31ClN4O2/c1-19-5-10-26-25(15-19)32(17-21-3-2-4-22(28)16-21)18-24(34-26)12-14-33-23-8-6-20(7-9-23)11-13-31-27(29)30/h2-10,15-16,24H,11-14,17-18H2,1H3,(H4,29,30,31)
InChIKeyATULKLFAKSGSOR-UHFFFAOYSA-N
MW479.02 g/mol
LogP4.70
Rot. Bonds9

About 2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine

2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine (PubChem CID 67623059) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine
PubChem CID67623059
Molecular FormulaC27H31ClN4O2
Molecular Weight479.02 g/mol
Exact Mass478.21
IUPAC Name2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine
SMILESCc1ccc2c(c1)N(Cc1cccc(Cl)c1)CC(CCOc1ccc(CCN=C(N)N)cc1)O2
InChIInChI=1S/C27H31ClN4O2/c1-19-5-10-26-25(15-19)32(17-21-3-2-4-22(28)16-21)18-24(34-26)12-14-33-23-8-6-20(7-9-23)11-13-31-27(29)30/h2-10,15-16,24H,11-14,17-18H2,1H3,(H4,29,30,31)
InChIKeyATULKLFAKSGSOR-UHFFFAOYSA-N
XLogP4.70
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 54.70
H-Bond Donors ≤ 52
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

4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025212
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
5-(2-aminoethyl)-3-[(3-chlorophenyl)methyl]-1,3-oxazolidin-2-one
CID 115060020
2-[2-(2-methylphenyl)ethyl]guanidine;2-[2-(3-methylphenyl)ethyl]guanidine;2-[2-(4-methylphenyl)ethyl]guanidine
CID 159713930
2-[4-[2-(6-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]phenoxy]ethanol
CID 58571261
4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025211
N'-[2-(3-chlorophenoxy)ethyl]-2-(3-methylphenyl)ethanimidamide
CID 70693458
4-[4-[(3-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 15059553
3-[(6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzamide
CID 71869566
[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
CID 174252430
2-[[4-[2-[1-[(3-chlorophenyl)methyl]cyclohexyl]ethoxy]phenyl]methyl]guanidine
CID 516732
2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide
CID 139990417

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine?
The IUPAC name of 2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine (CID 67623059) is 2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine?
The canonical SMILES for 2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine is Cc1ccc2c(c1)N(Cc1cccc(Cl)c1)CC(CCOc1ccc(CCN=C(N)N)cc1)O2.
What is the InChIKey of 2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine?
The InChIKey is ATULKLFAKSGSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2/c1-19-5-10-26-25(15-19)32(17-21-3-2-4-22(28)16-21)18-24(34-26)12-14-33-23-8-6-20(7-9-23)11-13-31-27(29)30/h2-10,15-16,24H,11-14,17-18H2,1H3,(H4,29,30,31).
What are the key properties of 2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine?
2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine has a molecular weight of 479.02 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine is sourced from PubChem (CID 67623059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).