3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide

C12H22ClN3O2 — CID 79314990

IUPAC3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide
SMILESCCN1CCCC1CN(C)C(=O)NC(=O)CCCl
InChIInChI=1S/C12H22ClN3O2/c1-3-16-8-4-5-10(16)9-15(2)12(18)14-11(17)6-7-13/h10H,3-9H2,1-2H3,(H,14,17,18)
InChIKeyAEEZHXNGRCQOPE-UHFFFAOYSA-N
MW275.78 g/mol
LogP1.27
Rot. Bonds5

About 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide

3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide (PubChem CID 79314990) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide
PubChem CID79314990
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide
SMILESCCN1CCCC1CN(C)C(=O)NC(=O)CCCl
InChIInChI=1S/C12H22ClN3O2/c1-3-16-8-4-5-10(16)9-15(2)12(18)14-11(17)6-7-13/h10H,3-9H2,1-2H3,(H,14,17,18)
InChIKeyAEEZHXNGRCQOPE-UHFFFAOYSA-N
XLogP1.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpropanamide
CID 79313879
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
CID 79315607
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 79315116
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79315825
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyrrolidine-1-carboxamide
CID 113248160
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 79312453
3-(cyclopropylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpropanamide
CID 79313512
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 79311789
(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107828305
6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid
CID 79311151
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 79312017
4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107840410

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide?
The IUPAC name of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide (CID 79314990) is 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide?
The canonical SMILES for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide is CCN1CCCC1CN(C)C(=O)NC(=O)CCCl.
What is the InChIKey of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide?
The InChIKey is AEEZHXNGRCQOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O2/c1-3-16-8-4-5-10(16)9-15(2)12(18)14-11(17)6-7-13/h10H,3-9H2,1-2H3,(H,14,17,18).
What are the key properties of 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide?
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide has a molecular weight of 275.78 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide is sourced from PubChem (CID 79314990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).