N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C20H22ClN3O2 — CID 94089664

IUPACN-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCc1c(Cl)cccc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccccc1
InChIInChI=1S/C20H22ClN3O2/c1-14-17(21)10-5-11-18(14)23-20(22-13-16-9-6-12-26-16)24-19(25)15-7-3-2-4-8-15/h2-5,7-8,10-11,16H,6,9,12-13H2,1H3,(H2,22,23,24,25)/t16-/m1/s1
InChIKeyKWJBSTSWUZXSAZ-MRXNPFEDSA-N
MW371.87 g/mol
LogP4.03
Rot. Bonds4

About N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94089664) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94089664
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC NameN-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCc1c(Cl)cccc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccccc1
InChIInChI=1S/C20H22ClN3O2/c1-14-17(21)10-5-11-18(14)23-20(22-13-16-9-6-12-26-16)24-19(25)15-7-3-2-4-8-15/h2-5,7-8,10-11,16H,6,9,12-13H2,1H3,(H2,22,23,24,25)/t16-/m1/s1
InChIKeyKWJBSTSWUZXSAZ-MRXNPFEDSA-N
XLogP4.03
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.03
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-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 50817585
N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94089678
N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50820105
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082
N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94089975
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090436
4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089986
N-[N-(2,3-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94090123
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089740
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-(3-chloro-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956717

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94089664) is N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is Cc1c(Cl)cccc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccccc1.
What is the InChIKey of N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is KWJBSTSWUZXSAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-14-17(21)10-5-11-18(14)23-20(22-13-16-9-6-12-26-16)24-19(25)15-7-3-2-4-8-15/h2-5,7-8,10-11,16H,6,9,12-13H2,1H3,(H2,22,23,24,25)/t16-/m1/s1.
What are the key properties of N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 371.87 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94089664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).