2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine

C24H33N5O2 — CID 172923446

IUPAC2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine
SMILESCCCCCOc1ccc(/C=N/NC(N)=N/N=C/c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C24H33N5O2/c1-3-5-7-17-31-23-14-10-21(11-15-23)19-27-29-24(25)28-26-18-20-8-12-22(13-9-20)30-16-6-4-2/h8-15,18-19H,3-7,16-17H2,1-2H3,(H3,25,28,29)/b26-18+,27-19+
InChIKeyZVGZDHNNIIUQRQ-BFNWXZRRSA-N
MW423.56 g/mol
LogP4.71
Rot. Bonds13

About 2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine

2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine (PubChem CID 172923446) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine
PubChem CID172923446
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine
SMILESCCCCCOc1ccc(/C=N/NC(N)=N/N=C/c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C24H33N5O2/c1-3-5-7-17-31-23-14-10-21(11-15-23)19-27-29-24(25)28-26-18-20-8-12-22(13-9-20)30-16-6-4-2/h8-15,18-19H,3-7,16-17H2,1-2H3,(H3,25,28,29)/b26-18+,27-19+
InChIKeyZVGZDHNNIIUQRQ-BFNWXZRRSA-N
XLogP4.71
TPSA93.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 157053375
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
N'-[(4-hexoxyphenyl)methylideneamino]oxamide
CID 2590490
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-butylphenyl)methylideneamino]guanidine
CID 118918863
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224
1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine
CID 172983389
1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride
CID 172958078
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine (CID 172923446) is 2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine is CCCCCOc1ccc(/C=N/NC(N)=N/N=C/c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine?
The InChIKey is ZVGZDHNNIIUQRQ-BFNWXZRRSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-3-5-7-17-31-23-14-10-21(11-15-23)19-27-29-24(25)28-26-18-20-8-12-22(13-9-20)30-16-6-4-2/h8-15,18-19H,3-7,16-17H2,1-2H3,(H3,25,28,29)/b26-18+,27-19+.
What are the key properties of 2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine?
2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine has a molecular weight of 423.56 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 172923446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).