N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide

C22H27N3O2 — CID 94089975

IUPACN-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
SMILESCCc1ccccc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1cccc(C)c1
InChIInChI=1S/C22H27N3O2/c1-3-17-9-4-5-12-20(17)24-22(23-15-19-11-7-13-27-19)25-21(26)18-10-6-8-16(2)14-18/h4-6,8-10,12,14,19H,3,7,11,13,15H2,1-2H3,(H2,23,24,25,26)/t19-/m1/s1
InChIKeySYRJORRPRKQQJP-LJQANCHMSA-N
MW365.48 g/mol
LogP3.93
Rot. Bonds5

About N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide

N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide (PubChem CID 94089975) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
PubChem CID94089975
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
SMILESCCc1ccccc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1cccc(C)c1
InChIInChI=1S/C22H27N3O2/c1-3-17-9-4-5-12-20(17)24-22(23-15-19-11-7-13-27-19)25-21(26)18-10-6-8-16(2)14-18/h4-6,8-10,12,14,19H,3,7,11,13,15H2,1-2H3,(H2,23,24,25,26)/t19-/m1/s1
InChIKeySYRJORRPRKQQJP-LJQANCHMSA-N
XLogP3.93
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50820105
4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089986
3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089702
N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996
N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225
ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089732
3-methyl-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817470
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090358
4-ethyl-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089828
N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089664
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082
3-methoxy-N-[N-(3-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817286

Frequently Asked Questions

What is the IUPAC name of N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
The IUPAC name of N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide (CID 94089975) is N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide is CCc1ccccc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
The InChIKey is SYRJORRPRKQQJP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-17-9-4-5-12-20(17)24-22(23-15-19-11-7-13-27-19)25-21(26)18-10-6-8-16(2)14-18/h4-6,8-10,12,14,19H,3,7,11,13,15H2,1-2H3,(H2,23,24,25,26)/t19-/m1/s1.
What are the key properties of N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide has a molecular weight of 365.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 94089975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).