3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide

C27H32N4O4 — CID 163601401

IUPAC3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide
SMILESCCCc1c(OCc2ccc(C(OC)c3cccc(C(=NN)NN)c3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C27H32N4O4/c1-4-6-23-24(14-13-22(17(2)32)25(23)33)35-16-18-9-11-19(12-10-18)26(34-3)20-7-5-8-21(15-20)27(30-28)31-29/h5,7-15,26,33H,4,6,16,28-29H2,1-3H3,(H,30,31)
InChIKeyGXYSOXDPBIKISN-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.95
Rot. Bonds10

About 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide

3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide (PubChem CID 163601401) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide.

Molecular Properties

Compound Name3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide
PubChem CID163601401
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide
SMILESCCCc1c(OCc2ccc(C(OC)c3cccc(C(=NN)NN)c3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C27H32N4O4/c1-4-6-23-24(14-13-22(17(2)32)25(23)33)35-16-18-9-11-19(12-10-18)26(34-3)20-7-5-8-21(15-20)27(30-28)31-29/h5,7-15,26,33H,4,6,16,28-29H2,1-3H3,(H,30,31)
InChIKeyGXYSOXDPBIKISN-UHFFFAOYSA-N
XLogP3.95
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
CID 59212581
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
1-[4-[[3-(4-aminophenoxy)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089146
4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
CID 11620001
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile
CID 158824847
1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089177
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid
CID 59599512

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide?
The IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide (CID 163601401) is 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide.
What is the SMILES notation for 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide?
The canonical SMILES for 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide is CCCc1c(OCc2ccc(C(OC)c3cccc(C(=NN)NN)c3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide?
The InChIKey is GXYSOXDPBIKISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-4-6-23-24(14-13-22(17(2)32)25(23)33)35-16-18-9-11-19(12-10-18)26(34-3)20-7-5-8-21(15-20)27(30-28)31-29/h5,7-15,26,33H,4,6,16,28-29H2,1-3H3,(H,30,31).
What are the key properties of 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide?
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide has a molecular weight of 476.58 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-methoxymethyl]-N,N'-diaminobenzenecarboximidamide is sourced from PubChem (CID 163601401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).