3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide

C29H38N4O3 — CID 18360456

IUPAC3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide
SMILESCCC(=O)Nc1ncn(Cc2cc(C(C)(C)C)c(OCc3ccccc3)c(C(C)(C)C)c2)c1C(N)=O
InChIInChI=1S/C29H38N4O3/c1-8-23(34)32-27-24(26(30)35)33(18-31-27)16-20-14-21(28(2,3)4)25(22(15-20)29(5,6)7)36-17-19-12-10-9-11-13-19/h9-15,18H,8,16-17H2,1-7H3,(H2,30,35)(H,32,34)
InChIKeyHFKBLGPPFFDUKZ-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.55
Rot. Bonds8

About 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide

3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide (PubChem CID 18360456) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide
PubChem CID18360456
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide
SMILESCCC(=O)Nc1ncn(Cc2cc(C(C)(C)C)c(OCc3ccccc3)c(C(C)(C)C)c2)c1C(N)=O
InChIInChI=1S/C29H38N4O3/c1-8-23(34)32-27-24(26(30)35)33(18-31-27)16-20-14-21(28(2,3)4)25(22(15-20)29(5,6)7)36-17-19-12-10-9-11-13-19/h9-15,18H,8,16-17H2,1-7H3,(H2,30,35)(H,32,34)
InChIKeyHFKBLGPPFFDUKZ-UHFFFAOYSA-N
XLogP5.55
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide
CID 18360225
5-(butanoylamino)-3-(pyridin-2-ylmethyl)imidazole-4-carboxamide
CID 18360581
3-benzyl-5-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]imidazole-4-carboxamide
CID 18360488
1-[(2,4-ditert-butyl-3-phenylmethoxyphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 118136810
ethyl 3-benzyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]imidazole-4-carboxylate
CID 59517463
3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride
CID 102210368
N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide
CID 135463679
3,5-ditert-butyl-4-hydroxy-N-(3-phenylmethoxy-2-pyridinyl)benzamide
CID 139945086
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
3,5-dimethyl-4-phenylmethoxybenzamide
CID 97179397
N-(6-phenylmethoxyquinolin-8-yl)propanamide
CID 67574564
N'-[4-phenylmethoxy-3-(trifluoromethyl)-2-pyridinyl]propanehydrazide
CID 69085057

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide?
The IUPAC name of 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide (CID 18360456) is 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide is CCC(=O)Nc1ncn(Cc2cc(C(C)(C)C)c(OCc3ccccc3)c(C(C)(C)C)c2)c1C(N)=O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide?
The InChIKey is HFKBLGPPFFDUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-8-23(34)32-27-24(26(30)35)33(18-31-27)16-20-14-21(28(2,3)4)25(22(15-20)29(5,6)7)36-17-19-12-10-9-11-13-19/h9-15,18H,8,16-17H2,1-7H3,(H2,30,35)(H,32,34).
What are the key properties of 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide?
3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methyl]-5-(propanoylamino)imidazole-4-carboxamide is sourced from PubChem (CID 18360456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).