3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide

C21H23Cl2N3O3 — CID 4528462

IUPAC3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide
SMILESCOCCNC(=O)c1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1N1CCCC1
InChIInChI=1S/C21H23Cl2N3O3/c1-29-11-8-24-21(28)16-13-15(5-7-19(16)26-9-2-3-10-26)25-20(27)14-4-6-17(22)18(23)12-14/h4-7,12-13H,2-3,8-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyFTYULSGLXNETQI-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.22
Rot. Bonds7

About 3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide

3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide (PubChem CID 4528462) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide
PubChem CID4528462
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide
SMILESCOCCNC(=O)c1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1N1CCCC1
InChIInChI=1S/C21H23Cl2N3O3/c1-29-11-8-24-21(28)16-13-15(5-7-19(16)26-9-2-3-10-26)25-20(27)14-4-6-17(22)18(23)12-14/h4-7,12-13H,2-3,8-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyFTYULSGLXNETQI-UHFFFAOYSA-N
XLogP4.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromobenzoyl)amino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 3349119
5-[(4-ethylbenzoyl)amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5135806
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5134042
N-(2-methoxyethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755996
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 4242222
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756347
5-acetamido-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3470167
N-(2-methoxyethyl)-5-[(4-propan-2-ylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756351
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 3588490
5-[(2-chlorobenzoyl)amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 5138511
ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate
CID 4551645
5-[(4-chlorobenzoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42756154

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide (CID 4528462) is 3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide is COCCNC(=O)c1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1N1CCCC1.
What is the InChIKey of 3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide?
The InChIKey is FTYULSGLXNETQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-29-11-8-24-21(28)16-13-15(5-7-19(16)26-9-2-3-10-26)25-20(27)14-4-6-17(22)18(23)12-14/h4-7,12-13H,2-3,8-11H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide?
3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide has a molecular weight of 436.34 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide is sourced from PubChem (CID 4528462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).