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

C22H26ClN3O3 — CID 94089475

IUPACN-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C22H26ClN3O3/c1-3-28-18-10-7-16(8-11-18)21(27)26-22(24-14-19-5-4-12-29-19)25-20-13-17(23)9-6-15(20)2/h6-11,13,19H,3-5,12,14H2,1-2H3,(H2,24,25,26,27)/t19-/m0/s1
InChIKeyHDALVRNXQIYRIW-IBGZPJMESA-N
MW415.92 g/mol
LogP4.42
Rot. Bonds6

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

N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide (PubChem CID 94089475) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
PubChem CID94089475
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC NameN-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C22H26ClN3O3/c1-3-28-18-10-7-16(8-11-18)21(27)26-22(24-14-19-5-4-12-29-19)25-20-13-17(23)9-6-15(20)2/h6-11,13,19H,3-5,12,14H2,1-2H3,(H2,24,25,26,27)/t19-/m0/s1
InChIKeyHDALVRNXQIYRIW-IBGZPJMESA-N
XLogP4.42
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.42
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-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94089612
N-[N-(5-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817579
4-ethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090289
N-[N-(3,5-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819921
3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089412
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090436
4-ethoxy-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817622
4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 94089867
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide
CID 94089620
4-ethoxy-N-[N-(3-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090188
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820087

Frequently Asked Questions

What is the IUPAC name of N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
The IUPAC name of N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide (CID 94089475) is N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
The canonical SMILES for N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
The InChIKey is HDALVRNXQIYRIW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-3-28-18-10-7-16(8-11-18)21(27)26-22(24-14-19-5-4-12-29-19)25-20-13-17(23)9-6-15(20)2/h6-11,13,19H,3-5,12,14H2,1-2H3,(H2,24,25,26,27)/t19-/m0/s1.
What are the key properties of N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide has a molecular weight of 415.92 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide is sourced from PubChem (CID 94089475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).