1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride

C25H30ClN3O — CID 22675800

IUPAC1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H29N3O.ClH/c1-25(2,3)21-11-9-19(10-12-21)17-28(24(26)27)22-13-15-23(16-14-22)29-18-20-7-5-4-6-8-20;/h4-16H,17-18H2,1-3H3,(H3,26,27);1H
InChIKeyAYWQSNSONHWCBM-UHFFFAOYSA-N
MW423.99 g/mol
LogP5.88
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride

1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride (PubChem CID 22675800) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride
PubChem CID22675800
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H29N3O.ClH/c1-25(2,3)21-11-9-19(10-12-21)17-28(24(26)27)22-13-15-23(16-14-22)29-18-20-7-5-4-6-8-20;/h4-16H,17-18H2,1-3H3,(H3,26,27);1H
InChIKeyAYWQSNSONHWCBM-UHFFFAOYSA-N
XLogP5.88
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-benzyl-1-phenylguanidine
CID 9460
1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine
CID 69266902
1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine
CID 10314385
1-ethyl-1-(4-phenylmethoxyphenyl)urea
CID 67835509
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 2552725
2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetamide
CID 139613624
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride (CID 22675800) is 1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride is Cl.[H]/N=C(\N)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride?
The InChIKey is AYWQSNSONHWCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.ClH/c1-25(2,3)21-11-9-19(10-12-21)17-28(24(26)27)22-13-15-23(16-14-22)29-18-20-7-5-4-6-8-20;/h4-16H,17-18H2,1-3H3,(H3,26,27);1H.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride?
1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride has a molecular weight of 423.99 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride is sourced from PubChem (CID 22675800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).