N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide

C27H29NO4 — CID 71174364

IUPACN-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(CO)cc1
InChIInChI=1S/C27H29NO4/c1-26(2,3)22-10-9-20(15-21(22)18-6-4-17(16-29)5-7-18)28-25(32)27(12-13-27)19-8-11-23(30)24(31)14-19/h4-11,14-15,29-31H,12-13,16H2,1-3H3,(H,28,32)
InChIKeyXYSKRUQITIRFHU-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.22
Rot. Bonds5

About N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide

N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide (PubChem CID 71174364) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
PubChem CID71174364
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC NameN-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(CO)cc1
InChIInChI=1S/C27H29NO4/c1-26(2,3)22-10-9-20(15-21(22)18-6-4-17(16-29)5-7-18)28-25(32)27(12-13-27)19-8-11-23(30)24(31)14-19/h4-11,14-15,29-31H,12-13,16H2,1-3H3,(H,28,32)
InChIKeyXYSKRUQITIRFHU-UHFFFAOYSA-N
XLogP5.22
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-N-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 71174082
1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 71174126
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 71174077
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide
CID 59206628
1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158134694
1-(1,3-benzodioxol-5-yl)-N-[4-fluoro-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206232
4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide
CID 71174352
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 59206676
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 71174377
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen
CID 161094076
N-[4-(3-chlorophenyl)-3-(trifluoromethyl)phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 71174092
3-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
CID 71174148

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide (CID 71174364) is N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide is CC(C)(C)c1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(CO)cc1.
What is the InChIKey of N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is XYSKRUQITIRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-26(2,3)22-10-9-20(15-21(22)18-6-4-17(16-29)5-7-18)28-25(32)27(12-13-27)19-8-11-23(30)24(31)14-19/h4-11,14-15,29-31H,12-13,16H2,1-3H3,(H,28,32).
What are the key properties of N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 71174364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).