1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine

C33H35N5O2 — CID 172983389

IUPAC1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine
SMILESCCCc1ccc(Oc2ccc(/C=N/N=C(N)N/N=C/c3ccc(Oc4ccc(CCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H35N5O2/c1-3-5-25-7-15-29(16-8-25)39-31-19-11-27(12-20-31)23-35-37-33(34)38-36-24-28-13-21-32(22-14-28)40-30-17-9-26(6-4-2)10-18-30/h7-24H,3-6H2,1-2H3,(H3,34,37,38)/b35-23+,36-24+
InChIKeyNFGCTQTWUBKIHA-VJTPSNAYSA-N
MW533.68 g/mol
LogP7.45
Rot. Bonds12

About 1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine

1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine (PubChem CID 172983389) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine
PubChem CID172983389
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine
SMILESCCCc1ccc(Oc2ccc(/C=N/N=C(N)N/N=C/c3ccc(Oc4ccc(CCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H35N5O2/c1-3-5-25-7-15-29(16-8-25)39-31-19-11-27(12-20-31)23-35-37-33(34)38-36-24-28-13-21-32(22-14-28)40-30-17-9-26(6-4-2)10-18-30/h7-24H,3-6H2,1-2H3,(H3,34,37,38)/b35-23+,36-24+
InChIKeyNFGCTQTWUBKIHA-VJTPSNAYSA-N
XLogP7.45
TPSA93.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 57.45
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[(4-butylphenyl)methylideneamino]guanidine
CID 118918863
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623
1,2-bis[(4-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 157053375
2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine
CID 172923446
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 21497899
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine (CID 172983389) is 1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine is CCCc1ccc(Oc2ccc(/C=N/N=C(N)N/N=C/c3ccc(Oc4ccc(CCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine?
The InChIKey is NFGCTQTWUBKIHA-VJTPSNAYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-3-5-25-7-15-29(16-8-25)39-31-19-11-27(12-20-31)23-35-37-33(34)38-36-24-28-13-21-32(22-14-28)40-30-17-9-26(6-4-2)10-18-30/h7-24H,3-6H2,1-2H3,(H3,34,37,38)/b35-23+,36-24+.
What are the key properties of 1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine?
1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine has a molecular weight of 533.68 g/mol, XLogP of 7.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine is sourced from PubChem (CID 172983389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).