1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide

C15H21N3O — CID 82853168

IUPAC1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
SMILESCc1ccc(NC2(C(N)=O)CCN3CCCC32)cc1
InChIInChI=1S/C15H21N3O/c1-11-4-6-12(7-5-11)17-15(14(16)19)8-10-18-9-2-3-13(15)18/h4-7,13,17H,2-3,8-10H2,1H3,(H2,16,19)
InChIKeySFRONDYAWZMEGI-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.50
Rot. Bonds3

About 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide

1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide (PubChem CID 82853168) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide.

Molecular Properties

Compound Name1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
PubChem CID82853168
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
SMILESCc1ccc(NC2(C(N)=O)CCN3CCCC32)cc1
InChIInChI=1S/C15H21N3O/c1-11-4-6-12(7-5-11)17-15(14(16)19)8-10-18-9-2-3-13(15)18/h4-7,13,17H,2-3,8-10H2,1H3,(H2,16,19)
InChIKeySFRONDYAWZMEGI-UHFFFAOYSA-N
XLogP1.50
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853591
1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853504
1-(methylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853335
1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid
CID 82856204
[1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol
CID 82855997
1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile
CID 82852829
1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853255
1-(cyclohexylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853864
1-(4-methylanilino)cyclobutane-1-carboxamide
CID 61006087
ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82844696
2,4,4-trimethyl-1-(4-methylanilino)cyclopentane-1-carboxamide
CID 106661438
4-(4-methylanilino)-1-propan-2-ylpiperidine-4-carboxamide
CID 61005719

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide?
The IUPAC name of 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide (CID 82853168) is 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide.
What is the SMILES notation for 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide?
The canonical SMILES for 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide is Cc1ccc(NC2(C(N)=O)CCN3CCCC32)cc1.
What is the InChIKey of 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide?
The InChIKey is SFRONDYAWZMEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-4-6-12(7-5-11)17-15(14(16)19)8-10-18-9-2-3-13(15)18/h4-7,13,17H,2-3,8-10H2,1H3,(H2,16,19).
What are the key properties of 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide?
1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide has a molecular weight of 259.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide is sourced from PubChem (CID 82853168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).