1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide

C14H18ClN3O — CID 82853504

IUPAC1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
SMILESNC(=O)C1(Nc2cccc(Cl)c2)CCN2CCCC21
InChIInChI=1S/C14H18ClN3O/c15-10-3-1-4-11(9-10)17-14(13(16)19)6-8-18-7-2-5-12(14)18/h1,3-4,9,12,17H,2,5-8H2,(H2,16,19)
InChIKeyOLCWJEATDQHIHH-UHFFFAOYSA-N
MW279.77 g/mol
LogP1.84
Rot. Bonds3

About 1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide

1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide (PubChem CID 82853504) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide.

Molecular Properties

Compound Name1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
PubChem CID82853504
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
SMILESNC(=O)C1(Nc2cccc(Cl)c2)CCN2CCCC21
InChIInChI=1S/C14H18ClN3O/c15-10-3-1-4-11(9-10)17-14(13(16)19)6-8-18-7-2-5-12(14)18/h1,3-4,9,12,17H,2,5-8H2,(H2,16,19)
InChIKeyOLCWJEATDQHIHH-UHFFFAOYSA-N
XLogP1.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853168
3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 54891722
1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid
CID 82856204
1-(methylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853335
1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853255
3-(3-chloroanilino)piperidine-3-carboxamide
CID 79308455
[1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol
CID 82857123
(2S)-1-N,2-N-bis(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1445725
3-(3-chloroanilino)-5-methylthiolane-3-carboxamide
CID 79950716
(2S)-1-acetyl-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 91903420
4-(azepan-1-yl)-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 110667169
3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
CID 82719069

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide?
The IUPAC name of 1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide (CID 82853504) is 1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide.
What is the SMILES notation for 1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide?
The canonical SMILES for 1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide is NC(=O)C1(Nc2cccc(Cl)c2)CCN2CCCC21.
What is the InChIKey of 1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide?
The InChIKey is OLCWJEATDQHIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-10-3-1-4-11(9-10)17-14(13(16)19)6-8-18-7-2-5-12(14)18/h1,3-4,9,12,17H,2,5-8H2,(H2,16,19).
What are the key properties of 1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide?
1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide has a molecular weight of 279.77 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide is sourced from PubChem (CID 82853504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).