N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide

C40H69N3O4 — CID 101481437

IUPACN-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide
SMILESCCCCCCCCCCOc1cc(NC(=O)c2cnc[nH]2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C40H69N3O4/c1-4-7-10-13-16-19-22-25-28-45-37-31-35(43-40(44)36-33-41-34-42-36)32-38(46-29-26-23-20-17-14-11-8-5-2)39(37)47-30-27-24-21-18-15-12-9-6-3/h31-34H,4-30H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyPSORDDBHJQTZJP-UHFFFAOYSA-N
MW656.01 g/mol
LogP12.22
Rot. Bonds32

About N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide

N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide (PubChem CID 101481437) has the molecular formula C40H69N3O4 and a molecular weight of 656.01 g/mol. Its IUPAC name is N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide
PubChem CID101481437
Molecular FormulaC40H69N3O4
Molecular Weight656.01 g/mol
Exact Mass655.53
IUPAC NameN-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide
SMILESCCCCCCCCCCOc1cc(NC(=O)c2cnc[nH]2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C40H69N3O4/c1-4-7-10-13-16-19-22-25-28-45-37-31-35(43-40(44)36-33-41-34-42-36)32-38(46-29-26-23-20-17-14-11-8-5-2)39(37)47-30-27-24-21-18-15-12-9-6-3/h31-34H,4-30H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyPSORDDBHJQTZJP-UHFFFAOYSA-N
XLogP12.22
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.01
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 86039677
3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide
CID 132557989
N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
CID 59397677
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
propyl 4-(1H-imidazole-5-carbonylamino)benzoate
CID 63929483
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid
CID 58546089
1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea
CID 102382007
N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
CID 102351559
(3,4,5-trihexoxyphenyl)phosphonic acid
CID 177459721
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278

Frequently Asked Questions

What is the IUPAC name of N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide?
The IUPAC name of N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide (CID 101481437) is N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide is CCCCCCCCCCOc1cc(NC(=O)c2cnc[nH]2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide?
The InChIKey is PSORDDBHJQTZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H69N3O4/c1-4-7-10-13-16-19-22-25-28-45-37-31-35(43-40(44)36-33-41-34-42-36)32-38(46-29-26-23-20-17-14-11-8-5-2)39(37)47-30-27-24-21-18-15-12-9-6-3/h31-34H,4-30H2,1-3H3,(H,41,42)(H,43,44).
What are the key properties of N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide?
N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide has a molecular weight of 656.01 g/mol, XLogP of 12.22, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5-tris-decoxyphenyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 101481437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).