1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide

C21H29Cl2N3O2 — CID 60589598

IUPAC1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide
SMILESCC1CCCCN1CCCNC(=O)C1CCCN1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H29Cl2N3O2/c1-15-6-2-3-11-25(15)12-5-10-24-20(27)19-7-4-13-26(19)21(28)17-14-16(22)8-9-18(17)23/h8-9,14-15,19H,2-7,10-13H2,1H3,(H,24,27)
InChIKeyMCCIIXVDUSXLAR-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.98
Rot. Bonds6

About 1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide

1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 60589598) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID60589598
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC Name1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide
SMILESCC1CCCCN1CCCNC(=O)C1CCCN1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H29Cl2N3O2/c1-15-6-2-3-11-25(15)12-5-10-24-20(27)19-7-4-13-26(19)21(28)17-14-16(22)8-9-18(17)23/h8-9,14-15,19H,2-7,10-13H2,1H3,(H,24,27)
InChIKeyMCCIIXVDUSXLAR-UHFFFAOYSA-N
XLogP3.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorobenzoyl)-N-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 55721754
(2R)-1-(2,5-dichlorobenzoyl)-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide
CID 95611412
1-(2,5-dichlorobenzoyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]pyrrolidine-2-carboxamide
CID 55618324
2-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119171180
1-(2,5-dichlorobenzoyl)-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55607440
1-(2,5-dichlorobenzoyl)-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55605567
1-(cyclohexanecarbonyl)-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-2-carboxamide
CID 55743402
1-(4-chlorobenzoyl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 9473017
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209
propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate
CID 97018653
(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 95271430
1-(3,4-dichlorobenzoyl)-N-[4-(2-methylpiperidin-1-yl)butyl]piperidine-3-carboxamide
CID 60589630

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide (CID 60589598) is 1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide is CC1CCCCN1CCCNC(=O)C1CCCN1C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is MCCIIXVDUSXLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O2/c1-15-6-2-3-11-25(15)12-5-10-24-20(27)19-7-4-13-26(19)21(28)17-14-16(22)8-9-18(17)23/h8-9,14-15,19H,2-7,10-13H2,1H3,(H,24,27).
What are the key properties of 1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide?
1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 426.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 60589598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).