4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C25H33N3O4 — CID 94090322

IUPAC4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C25H33N3O4/c1-25(2,3)18-10-8-17(9-11-18)23(29)28-24(26-16-20-7-6-14-32-20)27-19-12-13-21(30-4)22(15-19)31-5/h8-13,15,20H,6-7,14,16H2,1-5H3,(H2,26,27,28,29)/t20-/m1/s1
InChIKeyZZOOXPCVIXIZPX-HXUWFJFHSA-N
MW439.56 g/mol
LogP4.38
Rot. Bonds6

About 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94090322) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94090322
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C25H33N3O4/c1-25(2,3)18-10-8-17(9-11-18)23(29)28-24(26-16-20-7-6-14-32-20)27-19-12-13-21(30-4)22(15-19)31-5/h8-13,15,20H,6-7,14,16H2,1-5H3,(H2,26,27,28,29)/t20-/m1/s1
InChIKeyZZOOXPCVIXIZPX-HXUWFJFHSA-N
XLogP4.38
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 94090297
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94090306
N-[N-(3,4-dimethoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820054
4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089928
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090301
3,4-dimethoxy-N-[N'-(oxolan-2-ylmethyl)-N-phenylcarbamimidoyl]benzamide
CID 50817302
N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090276
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089938
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide
CID 94089620
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817702

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94090322) is 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is COc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is ZZOOXPCVIXIZPX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(2,3)18-10-8-17(9-11-18)23(29)28-24(26-16-20-7-6-14-32-20)27-19-12-13-21(30-4)22(15-19)31-5/h8-13,15,20H,6-7,14,16H2,1-5H3,(H2,26,27,28,29)/t20-/m1/s1.
What are the key properties of 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94090322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).