N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide

C22H27N3O4 — CID 94090339

IUPACN-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
SMILESCOc1cc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C22H27N3O4/c1-15-6-8-16(9-7-15)21(26)25-22(23-14-18-5-4-10-29-18)24-17-11-19(27-2)13-20(12-17)28-3/h6-9,11-13,18H,4-5,10,14H2,1-3H3,(H2,23,24,25,26)/t18-/m0/s1
InChIKeyLQADQMLLHVOSLL-SFHVURJKSA-N
MW397.48 g/mol
LogP3.39
Rot. Bonds6

About N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide

N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide (PubChem CID 94090339) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
PubChem CID94090339
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
SMILESCOc1cc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C22H27N3O4/c1-15-6-8-16(9-7-15)21(26)25-22(23-14-18-5-4-10-29-18)24-17-11-19(27-2)13-20(12-17)28-3/h6-9,11-13,18H,4-5,10,14H2,1-3H3,(H2,23,24,25,26)/t18-/m0/s1
InChIKeyLQADQMLLHVOSLL-SFHVURJKSA-N
XLogP3.39
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.39
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-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethylbenzamide
CID 94090325
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
CID 94090344
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
CID 94090343
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090276
N-[N-(3,5-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819921
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089928
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide (CID 94090339) is N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide is COc1cc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccc(C)cc2)cc(OC)c1.
What is the InChIKey of N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The InChIKey is LQADQMLLHVOSLL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-6-8-16(9-7-15)21(26)25-22(23-14-18-5-4-10-29-18)24-17-11-19(27-2)13-20(12-17)28-3/h6-9,11-13,18H,4-5,10,14H2,1-3H3,(H2,23,24,25,26)/t18-/m0/s1.
What are the key properties of N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide has a molecular weight of 397.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 94090339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).