4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C21H24ClN3O3 — CID 94090253

IUPAC4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1ccc(C)cc1N/C(=N/C[C@@H]1CCCO1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O3/c1-14-5-10-19(27-2)18(12-14)24-21(23-13-17-4-3-11-28-17)25-20(26)15-6-8-16(22)9-7-15/h5-10,12,17H,3-4,11,13H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
InChIKeyGTUUUAWGWJAWQU-KRWDZBQOSA-N
MW401.89 g/mol
LogP4.03
Rot. Bonds5

About 4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94090253) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94090253
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1ccc(C)cc1N/C(=N/C[C@@H]1CCCO1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O3/c1-14-5-10-19(27-2)18(12-14)24-21(23-13-17-4-3-11-28-17)25-20(26)15-6-8-16(22)9-7-15/h5-10,12,17H,3-4,11,13H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
InChIKeyGTUUUAWGWJAWQU-KRWDZBQOSA-N
XLogP4.03
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.03
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

N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090276
3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090268
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
4-ethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090289
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090288
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 94089644
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94089640
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090436
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089938

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94090253) is 4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is COc1ccc(C)cc1N/C(=N/C[C@@H]1CCCO1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is GTUUUAWGWJAWQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-14-5-10-19(27-2)18(12-14)24-21(23-13-17-4-3-11-28-17)25-20(26)15-6-8-16(22)9-7-15/h5-10,12,17H,3-4,11,13H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 401.89 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94090253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).