N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide

C20H28ClN3O2 — CID 131940270

IUPACN-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
SMILESO=C(CCN1CCCCCC1=O)NCC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H28ClN3O2/c21-17-5-4-6-18(13-17)24-11-8-16(15-24)14-22-19(25)9-12-23-10-3-1-2-7-20(23)26/h4-6,13,16H,1-3,7-12,14-15H2,(H,22,25)
InChIKeyIVITUPCQHHAGFR-UHFFFAOYSA-N
MW377.92 g/mol
LogP3.08
Rot. Bonds6

About N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide

N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide (PubChem CID 131940270) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
PubChem CID131940270
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC NameN-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
SMILESO=C(CCN1CCCCCC1=O)NCC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H28ClN3O2/c21-17-5-4-6-18(13-17)24-11-8-16(15-24)14-22-19(25)9-12-23-10-3-1-2-7-20(23)26/h4-6,13,16H,1-3,7-12,14-15H2,(H,22,25)
InChIKeyIVITUPCQHHAGFR-UHFFFAOYSA-N
XLogP3.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(2,3-dichlorophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
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3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide?
The IUPAC name of N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide (CID 131940270) is N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide.
What is the SMILES notation for N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide?
The canonical SMILES for N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide is O=C(CCN1CCCCCC1=O)NCC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide?
The InChIKey is IVITUPCQHHAGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c21-17-5-4-6-18(13-17)24-11-8-16(15-24)14-22-19(25)9-12-23-10-3-1-2-7-20(23)26/h4-6,13,16H,1-3,7-12,14-15H2,(H,22,25).
What are the key properties of N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide?
N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide has a molecular weight of 377.92 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide is sourced from PubChem (CID 131940270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).