1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine

C23H30N4O2 — CID 134091863

IUPAC1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine
SMILESCC(=O)c1cccc(N/C(=N\CCc2ccc(O)cc2)N[C@H]2CCCC[C@@H]2N)c1
InChIInChI=1S/C23H30N4O2/c1-16(28)18-5-4-6-19(15-18)26-23(27-22-8-3-2-7-21(22)24)25-14-13-17-9-11-20(29)12-10-17/h4-6,9-12,15,21-22,29H,2-3,7-8,13-14,24H2,1H3,(H2,25,26,27)/t21-,22-/m0/s1
InChIKeyHSSHVNFEYOAUJA-VXKWHMMOSA-N
MW394.52 g/mol
LogP3.46
Rot. Bonds6

About 1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine

1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine (PubChem CID 134091863) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine
PubChem CID134091863
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine
SMILESCC(=O)c1cccc(N/C(=N\CCc2ccc(O)cc2)N[C@H]2CCCC[C@@H]2N)c1
InChIInChI=1S/C23H30N4O2/c1-16(28)18-5-4-6-19(15-18)26-23(27-22-8-3-2-7-21(22)24)25-14-13-17-9-11-20(29)12-10-17/h4-6,9-12,15,21-22,29H,2-3,7-8,13-14,24H2,1H3,(H2,25,26,27)/t21-,22-/m0/s1
InChIKeyHSSHVNFEYOAUJA-VXKWHMMOSA-N
XLogP3.46
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.46
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

1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine
CID 134091864
methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate
CID 134111510
methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate
CID 134111443
N-(2-aminocyclopentyl)-2-(4-hydroxyphenyl)acetamide
CID 63251734
N'-(3-acetylphenyl)-N-cyclopentylpropanediamide
CID 108942255
1-[(1R,2R)-2-aminocyclohexyl]-3-(3-methylphenyl)urea
CID 93452802
1-N-(3-acetylphenyl)-3-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051927
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
3-(3-acetylanilino)-N-cyclohexylpropanamide
CID 109014054
N-(3-acetylphenyl)-3-(4-methylphenyl)propanamide
CID 17360048
2-(cyclohexylmethyl)-1-(3-hydroxyphenyl)-3-(2-methylcyclohexyl)guanidine
CID 134121687
1-(3-acetylphenyl)-3-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 11465468

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine (CID 134091863) is 1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine is CC(=O)c1cccc(N/C(=N\CCc2ccc(O)cc2)N[C@H]2CCCC[C@@H]2N)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine?
The InChIKey is HSSHVNFEYOAUJA-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16(28)18-5-4-6-19(15-18)26-23(27-22-8-3-2-7-21(22)24)25-14-13-17-9-11-20(29)12-10-17/h4-6,9-12,15,21-22,29H,2-3,7-8,13-14,24H2,1H3,(H2,25,26,27)/t21-,22-/m0/s1.
What are the key properties of 1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine?
1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine has a molecular weight of 394.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine is sourced from PubChem (CID 134091863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).