2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine

C26H32N6O2 — CID 56649500

IUPAC2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine
SMILESCC(C)/N=C(\N)Nc1ccc(Oc2ccc(Oc3ccc(N/C(N)=N/C(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H32N6O2/c1-17(2)29-25(27)31-19-5-9-21(10-6-19)33-23-13-15-24(16-14-23)34-22-11-7-20(8-12-22)32-26(28)30-18(3)4/h5-18H,1-4H3,(H3,27,29,31)(H3,28,30,32)
InChIKeyDCZSQMUXVXRWFE-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.54
Rot. Bonds8

About 2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine

2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine (PubChem CID 56649500) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine.

Molecular Properties

Compound Name2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine
PubChem CID56649500
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine
SMILESCC(C)/N=C(\N)Nc1ccc(Oc2ccc(Oc3ccc(N/C(N)=N/C(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H32N6O2/c1-17(2)29-25(27)31-19-5-9-21(10-6-19)33-23-13-15-24(16-14-23)34-22-11-7-20(8-12-22)32-26(28)30-18(3)4/h5-18H,1-4H3,(H3,27,29,31)(H3,28,30,32)
InChIKeyDCZSQMUXVXRWFE-UHFFFAOYSA-N
XLogP5.54
TPSA119.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.54
H-Bond Donors ≤ 54
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-tert-butyl-1-(4-phenoxyphenyl)guanidine
CID 62379783
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 62378739
3-[(N'-propan-2-ylcarbamimidoyl)amino]benzamide
CID 107811857
2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine
CID 55068406
1-[3-(methoxymethyl)phenyl]-2-propan-2-ylguanidine
CID 62379824
2-cyclopropyl-1-(4-phenoxyphenyl)guanidine
CID 62380155
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea
CID 23847644
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate
CID 5389782

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine?
The IUPAC name of 2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine (CID 56649500) is 2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine.
What is the SMILES notation for 2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine?
The canonical SMILES for 2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine is CC(C)/N=C(\N)Nc1ccc(Oc2ccc(Oc3ccc(N/C(N)=N/C(C)C)cc3)cc2)cc1.
What is the InChIKey of 2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine?
The InChIKey is DCZSQMUXVXRWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-17(2)29-25(27)31-19-5-9-21(10-6-19)33-23-13-15-24(16-14-23)34-22-11-7-20(8-12-22)32-26(28)30-18(3)4/h5-18H,1-4H3,(H3,27,29,31)(H3,28,30,32).
What are the key properties of 2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine?
2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine has a molecular weight of 460.58 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-[4-[4-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]guanidine is sourced from PubChem (CID 56649500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).