methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate

C14H16Cl2N2O3 — CID 7261503

IUPACmethyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate
SMILESCO/C(=N\C[C@@H]1CCCO1)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O3/c1-20-14(17-8-10-3-2-6-21-10)18-13(19)9-4-5-11(15)12(16)7-9/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18,19)/t10-/m0/s1
InChIKeyRWPVIROUBSGXKV-JTQLQIEISA-N
MW331.20 g/mol
LogP2.90
Rot. Bonds3

About methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate

methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate (PubChem CID 7261503) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate.

Molecular Properties

Compound Namemethyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate
PubChem CID7261503
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Namemethyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate
SMILESCO/C(=N\C[C@@H]1CCCO1)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O3/c1-20-14(17-8-10-3-2-6-21-10)18-13(19)9-4-5-11(15)12(16)7-9/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18,19)/t10-/m0/s1
InChIKeyRWPVIROUBSGXKV-JTQLQIEISA-N
XLogP2.90
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide
CID 94089620
2-ethoxyethyl N-(4-methoxybenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate
CID 7362580
N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 50817585
2-ethoxyethyl N'-(cyclopropylmethyl)-N-(3,4-dichlorobenzoyl)carbamimidate
CID 7283313
4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090253
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090268
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethylbenzamide
CID 94090325
N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090141
3,4-dimethoxy-N-[N'-(oxolan-2-ylmethyl)-N-phenylcarbamimidoyl]benzamide
CID 50817302
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090436

Frequently Asked Questions

What is the IUPAC name of methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate?
The IUPAC name of methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate (CID 7261503) is methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate.
What is the SMILES notation for methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate?
The canonical SMILES for methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate is CO/C(=N\C[C@@H]1CCCO1)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate?
The InChIKey is RWPVIROUBSGXKV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-20-14(17-8-10-3-2-6-21-10)18-13(19)9-4-5-11(15)12(16)7-9/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,18,19)/t10-/m0/s1.
What are the key properties of methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate?
methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate has a molecular weight of 331.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3,4-dichlorobenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate is sourced from PubChem (CID 7261503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).