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

C21H24ClN3O2 — CID 94090436

IUPACN-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C21H24ClN3O2/c1-14-5-7-16(8-6-14)20(26)25-21(23-13-18-4-3-11-27-18)24-19-10-9-17(22)12-15(19)2/h5-10,12,18H,3-4,11,13H2,1-2H3,(H2,23,24,25,26)/t18-/m1/s1
InChIKeyZZCUIFZFICEXDP-GOSISDBHSA-N
MW385.90 g/mol
LogP4.33
Rot. Bonds4

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

N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide (PubChem CID 94090436) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
PubChem CID94090436
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC NameN-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C21H24ClN3O2/c1-14-5-7-16(8-6-14)20(26)25-21(23-13-18-4-3-11-27-18)24-19-10-9-17(22)12-15(19)2/h5-10,12,18H,3-4,11,13H2,1-2H3,(H2,23,24,25,26)/t18-/m1/s1
InChIKeyZZCUIFZFICEXDP-GOSISDBHSA-N
XLogP4.33
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.33
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

4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090141
4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090253
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94089695
N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090276
N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94089475
N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50820105
4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94089634
N-[N-(5-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817579
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide
CID 94089620

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide (CID 94090436) is N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc(Cl)cc2C)cc1.
What is the InChIKey of N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The InChIKey is ZZCUIFZFICEXDP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-14-5-7-16(8-6-14)20(26)25-21(23-13-18-4-3-11-27-18)24-19-10-9-17(22)12-15(19)2/h5-10,12,18H,3-4,11,13H2,1-2H3,(H2,23,24,25,26)/t18-/m1/s1.
What are the key properties of N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide has a molecular weight of 385.90 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 94090436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).