N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide

C22H27N3O3 — CID 94090276

IUPACN-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
SMILESCOc1ccc(C)cc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27N3O3/c1-15-6-9-17(10-7-15)21(26)25-22(23-14-18-5-4-12-28-18)24-19-13-16(2)8-11-20(19)27-3/h6-11,13,18H,4-5,12,14H2,1-3H3,(H2,23,24,25,26)/t18-/m1/s1
InChIKeyCJUXPLNMHYLDNW-GOSISDBHSA-N
MW381.48 g/mol
LogP3.69
Rot. Bonds5

About N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide

N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide (PubChem CID 94090276) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
PubChem CID94090276
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
SMILESCOc1ccc(C)cc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27N3O3/c1-15-6-9-17(10-7-15)21(26)25-22(23-14-18-5-4-12-28-18)24-19-13-16(2)8-11-20(19)27-3/h6-11,13,18H,4-5,12,14H2,1-3H3,(H2,23,24,25,26)/t18-/m1/s1
InChIKeyCJUXPLNMHYLDNW-GOSISDBHSA-N
XLogP3.69
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090253
4-ethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090289
3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090268
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090288
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94089634
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide
CID 94089620
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089938
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817702
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090339
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 94089644
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774

Frequently Asked Questions

What is the IUPAC name of N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide (CID 94090276) is N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide is COc1ccc(C)cc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The InChIKey is CJUXPLNMHYLDNW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-6-9-17(10-7-15)21(26)25-22(23-14-18-5-4-12-28-18)24-19-13-16(2)8-11-20(19)27-3/h6-11,13,18H,4-5,12,14H2,1-3H3,(H2,23,24,25,26)/t18-/m1/s1.
What are the key properties of N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide has a molecular weight of 381.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 94090276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).