N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C21H25N3O2 — CID 94090082

IUPACN-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCc1cc(C)cc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H25N3O2/c1-15-11-16(2)13-18(12-15)23-21(22-14-19-9-6-10-26-19)24-20(25)17-7-4-3-5-8-17/h3-5,7-8,11-13,19H,6,9-10,14H2,1-2H3,(H2,22,23,24,25)/t19-/m0/s1
InChIKeyZRWUKGOPEDRASP-IBGZPJMESA-N
MW351.45 g/mol
LogP3.68
Rot. Bonds4

About N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94090082) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94090082
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCc1cc(C)cc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H25N3O2/c1-15-11-16(2)13-18(12-15)23-21(22-14-19-9-6-10-26-19)24-20(25)17-7-4-3-5-8-17/h3-5,7-8,11-13,19H,6,9-10,14H2,1-2H3,(H2,22,23,24,25)/t19-/m0/s1
InChIKeyZRWUKGOPEDRASP-IBGZPJMESA-N
XLogP3.68
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.68
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-(3,5-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819921
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090068
N-[N-(3,4-dimethoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820054
N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996
ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089740
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090339
4-ethyl-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089828
4-ethyl-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-phenylcarbamimidoyl]benzamide
CID 94089383
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94090082) is N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is Cc1cc(C)cc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is ZRWUKGOPEDRASP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-11-16(2)13-18(12-15)23-21(22-14-19-9-6-10-26-19)24-20(25)17-7-4-3-5-8-17/h3-5,7-8,11-13,19H,6,9-10,14H2,1-2H3,(H2,22,23,24,25)/t19-/m0/s1.
What are the key properties of N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 351.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94090082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).